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Home > Nitro Compounds > 338962-62-2
338962-62-2 | N-(2-methyl-2-{[(2,4,6-trimethylphenyl)methyl]sulfanyl}propyl)-3-nitrobenzamide
CAS No: 338962-62-2 Catalog No: AG00IPQQ MDL No:MFCD00975576
Product Description
Catalog Number:
AG00IPQQ
Chemical Name:
N-(2-methyl-2-{[(2,4,6-trimethylphenyl)methyl]sulfanyl}propyl)-3-nitrobenzamide
CAS Number:
338962-62-2
Molecular Formula:
C21H26N2O3S
Molecular Weight:
386.5077
MDL Number:
MFCD00975576
IUPAC Name:
N-[2-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]propyl]-3-nitrobenzamide
InChI:
InChI=1S/C21H26N2O3S/c1-14-9-15(2)19(16(3)10-14)12-27-21(4,5)13-22-20(24)17-7-6-8-18(11-17)23(25)26/h6-11H,12-13H2,1-5H3,(H,22,24)
InChI Key:
ZJENFHXZUJSIBP-UHFFFAOYSA-N
SMILES:
Cc1cc(C)c(c(c1)C)CSC(CNC(=O)c1cccc(c1)[N+](=O)[O-])(C)C
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.166g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.51g/mol
Monoisotopic Mass:
386.166g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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