N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

C29H30F3N3O3S — CID 157290164

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(C[C@H](C)c3cccc(C(F)(F)F)c3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C29H30F3N3O3S/c1-20(22-6-5-7-24(15-22)29(30,31)32)14-23-10-13-26(16-27(23)28-18-34(2)19-33-28)39(36,37)35(3)17-21-8-11-25(38-4)12-9-21/h5-13,15-16,18-20H,14,17H2,1-4H3/t20-/m0/s1
InChIKeyBARZAIJKWAHSRK-FQEVSTJZSA-N
MW557.64 g/mol
LogP6.28
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (PubChem CID 157290164) has the molecular formula C29H30F3N3O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
PubChem CID157290164
Molecular FormulaC29H30F3N3O3S
Molecular Weight557.64 g/mol
Exact Mass557.20
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(C[C@H](C)c3cccc(C(F)(F)F)c3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C29H30F3N3O3S/c1-20(22-6-5-7-24(15-22)29(30,31)32)14-23-10-13-26(16-27(23)28-18-34(2)19-33-28)39(36,37)35(3)17-21-8-11-25(38-4)12-9-21/h5-13,15-16,18-20H,14,17H2,1-4H3/t20-/m0/s1
InChIKeyBARZAIJKWAHSRK-FQEVSTJZSA-N
XLogP6.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 158752470
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 155342855
4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 155343012
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 39795004
4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 43001289
4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 66868532
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24616283
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide
CID 163393367
(2S)-2-(4-methoxyphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 9168137
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
CID 158234105
4-fluoro-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787889
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 159993628

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (CID 157290164) is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(C[C@H](C)c3cccc(C(F)(F)F)c3)c(-c3cn(C)cn3)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The InChIKey is BARZAIJKWAHSRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30F3N3O3S/c1-20(22-6-5-7-24(15-22)29(30,31)32)14-23-10-13-26(16-27(23)28-18-34(2)19-33-28)39(36,37)35(3)17-21-8-11-25(38-4)12-9-21/h5-13,15-16,18-20H,14,17H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide has a molecular weight of 557.64 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is sourced from PubChem (CID 157290164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).