(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C28H38ClN3O4S — CID 125051232

IUPAC(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O4S/c1-4-22-11-9-10-14-26(22)32(37(3,35)36)20-27(33)31(19-21-15-17-23(29)18-16-21)25(5-2)28(34)30-24-12-7-6-8-13-24/h9-11,14-18,24-25H,4-8,12-13,19-20H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyHMGVIMPAIHSIAF-RUZDIDTESA-N
MW548.15 g/mol
LogP4.92
Rot. Bonds11

About (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 125051232) has the molecular formula C28H38ClN3O4S and a molecular weight of 548.15 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID125051232
Molecular FormulaC28H38ClN3O4S
Molecular Weight548.15 g/mol
Exact Mass547.23
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O4S/c1-4-22-11-9-10-14-26(22)32(37(3,35)36)20-27(33)31(19-21-15-17-23(29)18-16-21)25(5-2)28(34)30-24-12-7-6-8-13-24/h9-11,14-18,24-25H,4-8,12-13,19-20H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyHMGVIMPAIHSIAF-RUZDIDTESA-N
XLogP4.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.15
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132624900
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637391
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125060985
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
(2R)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525831
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125053313
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525400
(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525392
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100545180
2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622151
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558202

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 125051232) is (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is HMGVIMPAIHSIAF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H38ClN3O4S/c1-4-22-11-9-10-14-26(22)32(37(3,35)36)20-27(33)31(19-21-15-17-23(29)18-16-21)25(5-2)28(34)30-24-12-7-6-8-13-24/h9-11,14-18,24-25H,4-8,12-13,19-20H2,1-3H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 548.15 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 125051232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).