2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide

C33H31ClF3N3O4S — CID 132644252

IUPAC2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H31ClF3N3O4S/c1-23-13-16-27(17-14-23)45(43,44)40(26-15-18-29(34)28(20-26)33(35,36)37)22-31(41)39(21-25-11-7-4-8-12-25)30(32(42)38-2)19-24-9-5-3-6-10-24/h3-18,20,30H,19,21-22H2,1-2H3,(H,38,42)
InChIKeyZDQJSLPPXXPIJS-UHFFFAOYSA-N
MW658.14 g/mol
LogP6.25
Rot. Bonds11

About 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide

2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132644252) has the molecular formula C33H31ClF3N3O4S and a molecular weight of 658.14 g/mol. Its IUPAC name is 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132644252
Molecular FormulaC33H31ClF3N3O4S
Molecular Weight658.14 g/mol
Exact Mass657.17
IUPAC Name2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H31ClF3N3O4S/c1-23-13-16-27(17-14-23)45(43,44)40(26-15-18-29(34)28(20-26)33(35,36)37)22-31(41)39(21-25-11-7-4-8-12-25)30(32(42)38-2)19-24-9-5-3-6-10-24/h3-18,20,30H,19,21-22H2,1-2H3,(H,38,42)
InChIKeyZDQJSLPPXXPIJS-UHFFFAOYSA-N
XLogP6.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.14
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668126
2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132646419
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233284
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132644604
2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226843
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667153
(2R)-N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094767
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258050
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132693057
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505481
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132696162
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085871

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132644252) is 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is ZDQJSLPPXXPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N3O4S/c1-23-13-16-27(17-14-23)45(43,44)40(26-15-18-29(34)28(20-26)33(35,36)37)22-31(41)39(21-25-11-7-4-8-12-25)30(32(42)38-2)19-24-9-5-3-6-10-24/h3-18,20,30H,19,21-22H2,1-2H3,(H,38,42).
What are the key properties of 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 658.14 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132644252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).