2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide

C34H34F3N3O4S — CID 132641876

IUPAC2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34F3N3O4S/c1-2-21-38-33(42)31(22-26-13-6-3-7-14-26)39(24-27-15-8-4-9-16-27)32(41)25-40(45(43,44)30-19-10-5-11-20-30)29-18-12-17-28(23-29)34(35,36)37/h3-20,23,31H,2,21-22,24-25H2,1H3,(H,38,42)
InChIKeyXVZFKQULKXBXGE-UHFFFAOYSA-N
MW637.72 g/mol
LogP6.07
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide (PubChem CID 132641876) has the molecular formula C34H34F3N3O4S and a molecular weight of 637.72 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
PubChem CID132641876
Molecular FormulaC34H34F3N3O4S
Molecular Weight637.72 g/mol
Exact Mass637.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34F3N3O4S/c1-2-21-38-33(42)31(22-26-13-6-3-7-14-26)39(24-27-15-8-4-9-16-27)32(41)25-40(45(43,44)30-19-10-5-11-20-30)29-18-12-17-28(23-29)34(35,36)37/h3-20,23,31H,2,21-22,24-25H2,1H3,(H,38,42)
InChIKeyXVZFKQULKXBXGE-UHFFFAOYSA-N
XLogP6.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 100579954
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641875
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693962
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100698958
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690084
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100513182
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 125088044
N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133153162
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132693956
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148464
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195197
(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100538994

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide (CID 132641876) is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
The InChIKey is XVZFKQULKXBXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O4S/c1-2-21-38-33(42)31(22-26-13-6-3-7-14-26)39(24-27-15-8-4-9-16-27)32(41)25-40(45(43,44)30-19-10-5-11-20-30)29-18-12-17-28(23-29)34(35,36)37/h3-20,23,31H,2,21-22,24-25H2,1H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide has a molecular weight of 637.72 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132641876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).