2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

C32H38ClN3O6S — CID 132640394

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H38ClN3O6S/c1-4-28(32(38)34-24-13-9-10-14-24)35(21-23-12-8-11-17-27(23)33)31(37)22-36(25-15-6-5-7-16-25)43(39,40)26-18-19-29(41-2)30(20-26)42-3/h5-8,11-12,15-20,24,28H,4,9-10,13-14,21-22H2,1-3H3,(H,34,38)
InChIKeyFDKYOJNECTYXLB-UHFFFAOYSA-N
MW628.19 g/mol
LogP5.42
Rot. Bonds13

About 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132640394) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132640394
Molecular FormulaC32H38ClN3O6S
Molecular Weight628.19 g/mol
Exact Mass627.22
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H38ClN3O6S/c1-4-28(32(38)34-24-13-9-10-14-24)35(21-23-12-8-11-17-27(23)33)31(37)22-36(25-15-6-5-7-16-25)43(39,40)26-18-19-29(41-2)30(20-26)42-3/h5-8,11-12,15-20,24,28H,4,9-10,13-14,21-22H2,1-3H3,(H,34,38)
InChIKeyFDKYOJNECTYXLB-UHFFFAOYSA-N
XLogP5.42
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.19
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087416
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132640405
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525696
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645785
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642416
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132639746
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132641901
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide
CID 132646073
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132641610
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100570455
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100550221
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636028

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132640394) is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is FDKYOJNECTYXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-4-28(32(38)34-24-13-9-10-14-24)35(21-23-12-8-11-17-27(23)33)31(37)22-36(25-15-6-5-7-16-25)43(39,40)26-18-19-29(41-2)30(20-26)42-3/h5-8,11-12,15-20,24,28H,4,9-10,13-14,21-22H2,1-3H3,(H,34,38).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 628.19 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132640394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).