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147920-16-9 | Methanesulfonamide, 1,1,1-trifluoro-N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-
CAS No: 147920-16-9 Catalog No: AG001FAR MDL No:
Product Description
Catalog Number:
AG001FAR
Chemical Name:
Methanesulfonamide, 1,1,1-trifluoro-N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-
CAS Number:
147920-16-9
Molecular Formula:
C22H25F3N6O3S
Molecular Weight:
510.5325
IUPAC Name:
1,1,1-trifluoro-N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
InChI:
InChI=1S/C22H25F3N6O3S/c1-14(2)27-18-4-3-7-26-20(18)30-8-10-31(11-9-30)21(32)19-13-15-12-16(5-6-17(15)28-19)29-35(33,34)22(23,24)25/h3-7,12-14,27-29H,8-11H2,1-2H3
InChI Key:
PUPVAMYNUHQSGU-UHFFFAOYSA-N
SMILES:
CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C(F)(F)F)C
Properties
Complexity:
844
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
510.166g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
510.536g/mol
Monoisotopic Mass:
510.166g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Bis(heteroaryl)piperazine (BHAP) reverse transcriptase inhibitors: structure-activity relationships of novel substituted indole analogues and the identification of 1-[(5-methanesulfonamido-1H-indol-2-yl)-carbonyl]-4-[3- [(1-methylethyl)amino]-pyridinyl]piperazine monomethanesulfonate (U-90152S), a second-generation clinical candidate. | Journal of medicinal chemistry 19930514 |
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