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

C33H40ClN3O4S — CID 132637391

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H40ClN3O4S/c1-3-26-13-11-12-18-31(26)37(42(40,41)29-16-9-6-10-17-29)24-32(38)36(23-25-19-21-27(34)22-20-25)30(4-2)33(39)35-28-14-7-5-8-15-28/h6,9-13,16-22,28,30H,3-5,7-8,14-15,23-24H2,1-2H3,(H,35,39)
InChIKeyJXCAPIZUPWIYPJ-UHFFFAOYSA-N
MW610.22 g/mol
LogP6.35
Rot. Bonds12

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

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132637391) has the molecular formula C33H40ClN3O4S and a molecular weight of 610.22 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132637391
Molecular FormulaC33H40ClN3O4S
Molecular Weight610.22 g/mol
Exact Mass609.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H40ClN3O4S/c1-3-26-13-11-12-18-31(26)37(42(40,41)29-16-9-6-10-17-29)24-32(38)36(23-25-19-21-27(34)22-20-25)30(4-2)33(39)35-28-14-7-5-8-15-28/h6,9-13,16-22,28,30H,3-5,7-8,14-15,23-24H2,1-2H3,(H,35,39)
InChIKeyJXCAPIZUPWIYPJ-UHFFFAOYSA-N
XLogP6.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.22
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125060985
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504718
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556496
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-[(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
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638460
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
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125056069

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132637391) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is JXCAPIZUPWIYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4S/c1-3-26-13-11-12-18-31(26)37(42(40,41)29-16-9-6-10-17-29)24-32(38)36(23-25-19-21-27(34)22-20-25)30(4-2)33(39)35-28-14-7-5-8-15-28/h6,9-13,16-22,28,30H,3-5,7-8,14-15,23-24H2,1-2H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 610.22 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132637391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).