2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H38Cl3N3O4S — CID 133253519

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H38Cl3N3O4S/c1-26-21-29(38)19-20-34(26)43(48(46,47)32-15-9-4-10-16-32)25-36(44)42(24-28-17-18-30(39)23-33(28)40)35(22-27-11-5-2-6-12-27)37(45)41-31-13-7-3-8-14-31/h2,4-6,9-12,15-21,23,31,35H,3,7-8,13-14,22,24-25H2,1H3,(H,41,45)
InChIKeyQXBIGQYJZCNAAQ-UHFFFAOYSA-N
MW727.15 g/mol
LogP8.24
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253519) has the molecular formula C37H38Cl3N3O4S and a molecular weight of 727.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253519
Molecular FormulaC37H38Cl3N3O4S
Molecular Weight727.15 g/mol
Exact Mass725.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H38Cl3N3O4S/c1-26-21-29(38)19-20-34(26)43(48(46,47)32-15-9-4-10-16-32)25-36(44)42(24-28-17-18-30(39)23-33(28)40)35(22-27-11-5-2-6-12-27)37(45)41-31-13-7-3-8-14-31/h2,4-6,9-12,15-21,23,31,35H,3,7-8,13-14,22,24-25H2,1H3,(H,41,45)
InChIKeyQXBIGQYJZCNAAQ-UHFFFAOYSA-N
XLogP8.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.15
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125089472
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250946
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253666
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125090945
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 133196552
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253495
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253633
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248566
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100529329
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077701
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100529083
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125090587

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253519) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is QXBIGQYJZCNAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl3N3O4S/c1-26-21-29(38)19-20-34(26)43(48(46,47)32-15-9-4-10-16-32)25-36(44)42(24-28-17-18-30(39)23-33(28)40)35(22-27-11-5-2-6-12-27)37(45)41-31-13-7-3-8-14-31/h2,4-6,9-12,15-21,23,31,35H,3,7-8,13-14,22,24-25H2,1H3,(H,41,45).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 727.15 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).