2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H35ClF3N3O4S — CID 133148464

IUPAC2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H35ClF3N3O4S/c1-34(2,3)40-33(44)31(21-25-11-6-4-7-12-25)41(23-26-17-19-28(36)20-18-26)32(43)24-42(47(45,46)30-15-8-5-9-16-30)29-14-10-13-27(22-29)35(37,38)39/h4-20,22,31H,21,23-24H2,1-3H3,(H,40,44)
InChIKeyLFSVUKICAHMJLG-UHFFFAOYSA-N
MW686.20 g/mol
LogP7.11
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133148464) has the molecular formula C35H35ClF3N3O4S and a molecular weight of 686.20 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133148464
Molecular FormulaC35H35ClF3N3O4S
Molecular Weight686.20 g/mol
Exact Mass685.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H35ClF3N3O4S/c1-34(2,3)40-33(44)31(21-25-11-6-4-7-12-25)41(23-26-17-19-28(36)20-18-26)32(43)24-42(47(45,46)30-15-8-5-9-16-30)29-14-10-13-27(22-29)35(37,38)39/h4-20,22,31H,21,23-24H2,1-3H3,(H,40,44)
InChIKeyLFSVUKICAHMJLG-UHFFFAOYSA-N
XLogP7.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.20
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133148509
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125110605
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193233
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133147833
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
CID 132641876
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147452
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 100579954
(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125100423
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645902
(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)-3-chloro-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148295
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132750909

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133148464) is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)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]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is LFSVUKICAHMJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF3N3O4S/c1-34(2,3)40-33(44)31(21-25-11-6-4-7-12-25)41(23-26-17-19-28(36)20-18-26)32(43)24-42(47(45,46)30-15-8-5-9-16-30)29-14-10-13-27(22-29)35(37,38)39/h4-20,22,31H,21,23-24H2,1-3H3,(H,40,44).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 686.20 g/mol, XLogP of 7.11, 11 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]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133148464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).