2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C33H40ClN3O4S — CID 132637358

IUPAC2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H40ClN3O4S/c1-23-14-17-29(18-15-23)42(40,41)37(31-19-16-24(2)20-25(31)3)22-32(38)36(21-27-10-8-9-13-30(27)34)26(4)33(39)35-28-11-6-5-7-12-28/h8-10,13-20,26,28H,5-7,11-12,21-22H2,1-4H3,(H,35,39)
InChIKeyQCQSTWSWRGMMNI-UHFFFAOYSA-N
MW610.22 g/mol
LogP6.33
Rot. Bonds10

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

2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 132637358) has the molecular formula C33H40ClN3O4S and a molecular weight of 610.22 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID132637358
Molecular FormulaC33H40ClN3O4S
Molecular Weight610.22 g/mol
Exact Mass609.24
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H40ClN3O4S/c1-23-14-17-29(18-15-23)42(40,41)37(31-19-16-24(2)20-25(31)3)22-32(38)36(21-27-10-8-9-13-30(27)34)26(4)33(39)35-28-11-6-5-7-12-28/h8-10,13-20,26,28H,5-7,11-12,21-22H2,1-4H3,(H,35,39)
InChIKeyQCQSTWSWRGMMNI-UHFFFAOYSA-N
XLogP6.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.22
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100550638
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638449
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061457
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132635590
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100551107
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058511
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638475
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125056206
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644558
2-[benzyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132632333
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132644305
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059598

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 132637358) is 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is QCQSTWSWRGMMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4S/c1-23-14-17-29(18-15-23)42(40,41)37(31-19-16-24(2)20-25(31)3)22-32(38)36(21-27-10-8-9-13-30(27)34)26(4)33(39)35-28-11-6-5-7-12-28/h8-10,13-20,26,28H,5-7,11-12,21-22H2,1-4H3,(H,35,39).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 610.22 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132637358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).