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

C27H28F3N3O4S — CID 132687423

IUPAC2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-19-12-14-24(15-13-19)38(36,37)33(23-11-7-10-22(16-23)27(28,29)30)18-25(34)32(20(2)26(35)31-3)17-21-8-5-4-6-9-21/h4-16,20H,17-18H2,1-3H3,(H,31,35)
InChIKeyHWRJBVGBUINONJ-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.37
Rot. Bonds9

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

2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide (PubChem CID 132687423) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
PubChem CID132687423
Molecular FormulaC27H28F3N3O4S
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC Name2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-19-12-14-24(15-13-19)38(36,37)33(23-11-7-10-22(16-23)27(28,29)30)18-25(34)32(20(2)26(35)31-3)17-21-8-5-4-6-9-21/h4-16,20H,17-18H2,1-3H3,(H,31,35)
InChIKeyHWRJBVGBUINONJ-UHFFFAOYSA-N
XLogP4.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100562174
2-[(2-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
CID 132629449
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132687969
(2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125083427
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195197
2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132693970
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542587
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125089917
2-[benzyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132681033
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656558
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561815
(2R)-2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125053711

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide (CID 132687423) is 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
The InChIKey is HWRJBVGBUINONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-19-12-14-24(15-13-19)38(36,37)33(23-11-7-10-22(16-23)27(28,29)30)18-25(34)32(20(2)26(35)31-3)17-21-8-5-4-6-9-21/h4-16,20H,17-18H2,1-3H3,(H,31,35).
What are the key properties of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide has a molecular weight of 547.60 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132687423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).