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

C32H38ClN3O4S2 — CID 133261733

IUPAC2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H38ClN3O4S2/c1-23-12-14-28(15-13-23)36(42(39,40)30-18-16-29(41-3)17-19-30)22-31(37)35(21-25-8-7-9-26(33)20-25)24(2)32(38)34-27-10-5-4-6-11-27/h7-9,12-20,24,27H,4-6,10-11,21-22H2,1-3H3,(H,34,38)
InChIKeyDSEIMSQIECVZAY-UHFFFAOYSA-N
MW628.26 g/mol
LogP6.43
Rot. Bonds11

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

2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133261733) has the molecular formula C32H38ClN3O4S2 and a molecular weight of 628.26 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133261733
Molecular FormulaC32H38ClN3O4S2
Molecular Weight628.26 g/mol
Exact Mass627.20
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H38ClN3O4S2/c1-23-12-14-28(15-13-23)36(42(39,40)30-18-16-29(41-3)17-19-30)22-31(37)35(21-25-8-7-9-26(33)20-25)24(2)32(38)34-27-10-5-4-6-11-27/h7-9,12-20,24,27H,4-6,10-11,21-22H2,1-3H3,(H,34,38)
InChIKeyDSEIMSQIECVZAY-UHFFFAOYSA-N
XLogP6.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.26
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198361
2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198301
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061399
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125099468
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550913
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198282
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198281
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125102869
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632359
N-cyclohexyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132631136
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153833
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055433

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133261733) is 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is DSEIMSQIECVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O4S2/c1-23-12-14-28(15-13-23)36(42(39,40)30-18-16-29(41-3)17-19-30)22-31(37)35(21-25-8-7-9-26(33)20-25)24(2)32(38)34-27-10-5-4-6-11-27/h7-9,12-20,24,27H,4-6,10-11,21-22H2,1-3H3,(H,34,38).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 628.26 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133261733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).