2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

C32H38ClN3O5S — CID 132637764

IUPAC2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C32H38ClN3O5S/c1-3-30(32(38)34-26-10-8-9-11-26)35(22-24-14-16-25(33)17-15-24)31(37)23-36(27-12-6-5-7-13-27)42(39,40)29-20-18-28(19-21-29)41-4-2/h5-7,12-21,26,30H,3-4,8-11,22-23H2,1-2H3,(H,34,38)
InChIKeyCDKAXIYUXYHPPB-UHFFFAOYSA-N
MW612.19 g/mol
LogP5.80
Rot. Bonds13

About 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132637764) has the molecular formula C32H38ClN3O5S and a molecular weight of 612.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132637764
Molecular FormulaC32H38ClN3O5S
Molecular Weight612.19 g/mol
Exact Mass611.22
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C32H38ClN3O5S/c1-3-30(32(38)34-26-10-8-9-11-26)35(22-24-14-16-25(33)17-15-24)31(37)23-36(27-12-6-5-7-13-27)42(39,40)29-20-18-28(19-21-29)41-4-2/h5-7,12-21,26,30H,3-4,8-11,22-23H2,1-2H3,(H,34,38)
InChIKeyCDKAXIYUXYHPPB-UHFFFAOYSA-N
XLogP5.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.19
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132637765
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125058285
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629847
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125050564
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525361
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125053318
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132633020
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638492
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594973
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556809
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132641136
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132637764) is 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC2CCCC2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is CDKAXIYUXYHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O5S/c1-3-30(32(38)34-26-10-8-9-11-26)35(22-24-14-16-25(33)17-15-24)31(37)23-36(27-12-6-5-7-13-27)42(39,40)29-20-18-28(19-21-29)41-4-2/h5-7,12-21,26,30H,3-4,8-11,22-23H2,1-2H3,(H,34,38).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 612.19 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132637764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).