(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C32H38ClN3O4S — CID 125060985

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38ClN3O4S/c1-3-25-12-8-11-17-30(25)36(41(39,40)28-15-6-5-7-16-28)23-31(37)35(22-24-18-20-26(33)21-19-24)29(4-2)32(38)34-27-13-9-10-14-27/h5-8,11-12,15-21,27,29H,3-4,9-10,13-14,22-23H2,1-2H3,(H,34,38)/t29-/m1/s1
InChIKeyULIADYJLHDYUEQ-GDLZYMKVSA-N
MW596.19 g/mol
LogP5.96
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 125060985) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID125060985
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38ClN3O4S/c1-3-25-12-8-11-17-30(25)36(41(39,40)28-15-6-5-7-16-28)23-31(37)35(22-24-18-20-26(33)21-19-24)29(4-2)32(38)34-27-13-9-10-14-27/h5-8,11-12,15-21,27,29H,3-4,9-10,13-14,22-23H2,1-2H3,(H,34,38)/t29-/m1/s1
InChIKeyULIADYJLHDYUEQ-GDLZYMKVSA-N
XLogP5.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637391
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504718
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632305
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633023
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556496
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638460
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125051232
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100557296
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638492
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571538
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132638518
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 125060985) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is ULIADYJLHDYUEQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-3-25-12-8-11-17-30(25)36(41(39,40)28-15-6-5-7-16-28)23-31(37)35(22-24-18-20-26(33)21-19-24)29(4-2)32(38)34-27-13-9-10-14-27/h5-8,11-12,15-21,27,29H,3-4,9-10,13-14,22-23H2,1-2H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 596.19 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 125060985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).