2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H35Cl2N3O4S — CID 132638475

IUPAC2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H35Cl2N3O4S/c1-22-15-17-28(18-16-22)41(39,40)36(27-13-8-10-25(32)19-27)21-30(37)35(20-24-9-6-7-14-29(24)33)23(2)31(38)34-26-11-4-3-5-12-26/h6-10,13-19,23,26H,3-5,11-12,20-21H2,1-2H3,(H,34,38)
InChIKeyIURUCBFFQAEZBH-UHFFFAOYSA-N
MW616.61 g/mol
LogP6.36
Rot. Bonds10

About 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132638475) has the molecular formula C31H35Cl2N3O4S and a molecular weight of 616.61 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132638475
Molecular FormulaC31H35Cl2N3O4S
Molecular Weight616.61 g/mol
Exact Mass615.17
IUPAC Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H35Cl2N3O4S/c1-22-15-17-28(18-16-22)41(39,40)36(27-13-8-10-25(32)19-27)21-30(37)35(20-24-9-6-7-14-29(24)33)23(2)31(38)34-26-11-4-3-5-12-26/h6-10,13-19,23,26H,3-5,11-12,20-21H2,1-2H3,(H,34,38)
InChIKeyIURUCBFFQAEZBH-UHFFFAOYSA-N
XLogP6.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058511
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125099468
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061819
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055433
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644558
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132641815
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638449
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100571128
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132642985
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125062006
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057918
2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132633018

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132638475) is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is IURUCBFFQAEZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O4S/c1-22-15-17-28(18-16-22)41(39,40)36(27-13-8-10-25(32)19-27)21-30(37)35(20-24-9-6-7-14-29(24)33)23(2)31(38)34-26-11-4-3-5-12-26/h6-10,13-19,23,26H,3-5,11-12,20-21H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 616.61 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132638475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).