2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

C30H33Cl2N3O5S — CID 132638959

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33Cl2N3O5S/c1-21(30(37)33-24-10-6-7-11-24)34(19-22-9-8-12-25(17-22)40-2)29(36)20-35(28-18-23(31)15-16-27(28)32)41(38,39)26-13-4-3-5-14-26/h3-5,8-9,12-18,21,24H,6-7,10-11,19-20H2,1-2H3,(H,33,37)
InChIKeyHBMQKFUKGLVROA-UHFFFAOYSA-N
MW618.58 g/mol
LogP5.67
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132638959) has the molecular formula C30H33Cl2N3O5S and a molecular weight of 618.58 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132638959
Molecular FormulaC30H33Cl2N3O5S
Molecular Weight618.58 g/mol
Exact Mass617.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33Cl2N3O5S/c1-21(30(37)33-24-10-6-7-11-24)34(19-22-9-8-12-25(17-22)40-2)29(36)20-35(28-18-23(31)15-16-27(28)32)41(38,39)26-13-4-3-5-14-26/h3-5,8-9,12-18,21,24H,6-7,10-11,19-20H2,1-2H3,(H,33,37)
InChIKeyHBMQKFUKGLVROA-UHFFFAOYSA-N
XLogP5.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198443
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638955
N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132630382
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048888
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125094692
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125100624
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057913
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261329
2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198446
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100245
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059044
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636921

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132638959) is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is HBMQKFUKGLVROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O5S/c1-21(30(37)33-24-10-6-7-11-24)34(19-22-9-8-12-25(17-22)40-2)29(36)20-35(28-18-23(31)15-16-27(28)32)41(38,39)26-13-4-3-5-14-26/h3-5,8-9,12-18,21,24H,6-7,10-11,19-20H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 618.58 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132638959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).