(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C27H36ClN3O5S — CID 100524810

IUPAC(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O5S/c1-4-24(27(33)29-21-13-9-6-10-14-21)30(18-20-11-7-5-8-12-20)26(32)19-31(37(3,34)35)22-15-16-25(36-2)23(28)17-22/h5,7-8,11-12,15-17,21,24H,4,6,9-10,13-14,18-19H2,1-3H3,(H,29,33)/t24-/m0/s1
InChIKeyYDJGJSUFDWXDOC-DEOSSOPVSA-N
MW550.12 g/mol
LogP4.37
Rot. Bonds11

About (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100524810) has the molecular formula C27H36ClN3O5S and a molecular weight of 550.12 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100524810
Molecular FormulaC27H36ClN3O5S
Molecular Weight550.12 g/mol
Exact Mass549.21
IUPAC Name(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O5S/c1-4-24(27(33)29-21-13-9-6-10-14-21)30(18-20-11-7-5-8-12-20)26(32)19-31(37(3,34)35)22-15-16-25(36-2)23(28)17-22/h5,7-8,11-12,15-17,21,24H,4,6,9-10,13-14,18-19H2,1-3H3,(H,29,33)/t24-/m0/s1
InChIKeyYDJGJSUFDWXDOC-DEOSSOPVSA-N
XLogP4.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.12
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573283
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524796
2-[benzyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132640145
(2R)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525812
2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132681597
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563743
2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622671
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252937
(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524695
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578004
2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132619296
(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100524810) is (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is YDJGJSUFDWXDOC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36ClN3O5S/c1-4-24(27(33)29-21-13-9-6-10-14-21)30(18-20-11-7-5-8-12-20)26(32)19-31(37(3,34)35)22-15-16-25(36-2)23(28)17-22/h5,7-8,11-12,15-17,21,24H,4,6,9-10,13-14,18-19H2,1-3H3,(H,29,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 550.12 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100524810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).