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32672-69-8 | 10-[2-(1-METHYL-2-PIPERIDINYL)ETHYL]-2-(METHYLSULFINYL)-10H-PHENOTHIAZINE
CAS No: 32672-69-8 Catalog No: AG00C0KJ MDL No:MFCD00800983
Product Description
Catalog Number:
AG00C0KJ
Chemical Name:
10-[2-(1-METHYL-2-PIPERIDINYL)ETHYL]-2-(METHYLSULFINYL)-10H-PHENOTHIAZINE
CAS Number:
32672-69-8
Molecular Formula:
C27H32N2O4S3
Molecular Weight:
544.7490
MDL Number:
MFCD00800983
IUPAC Name:
benzenesulfonic acid;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine
InChI:
InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)
InChI Key:
CRJHBCPQHRVYBS-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C
NSC Number:
760073
Properties
Complexity:
686
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
544.152g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
544.743g/mol
Monoisotopic Mass:
544.152g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| A predictive ligand-based Bayesian model for human drug-induced liver injury. | Drug metabolism and disposition: the biological fate of chemicals 20101201 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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