(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C34H41Cl2N3O4S — CID 100583849

IUPAC(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H41Cl2N3O4S/c1-5-32(34(41)37-26-10-7-6-8-11-26)38(21-29-30(35)12-9-13-31(29)36)33(40)22-39(27-19-24(3)18-25(4)20-27)44(42,43)28-16-14-23(2)15-17-28/h9,12-20,26,32H,5-8,10-11,21-22H2,1-4H3,(H,37,41)/t32-/m0/s1
InChIKeyXFUHMVDWHRHELW-YTTGMZPUSA-N
MW658.69 g/mol
LogP7.37
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 100583849) has the molecular formula C34H41Cl2N3O4S and a molecular weight of 658.69 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID100583849
Molecular FormulaC34H41Cl2N3O4S
Molecular Weight658.69 g/mol
Exact Mass657.22
IUPAC Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H41Cl2N3O4S/c1-5-32(34(41)37-26-10-7-6-8-11-26)38(21-29-30(35)12-9-13-31(29)36)33(40)22-39(27-19-24(3)18-25(4)20-27)44(42,43)28-16-14-23(2)15-17-28/h9,12-20,26,32H,5-8,10-11,21-22H2,1-4H3,(H,37,41)/t32-/m0/s1
InChIKeyXFUHMVDWHRHELW-YTTGMZPUSA-N
XLogP7.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide 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-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100582921
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642725
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132647006
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132640860
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132645982
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132644316
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125086013
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132644511
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100577304
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585376
2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755550
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132643043

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 100583849) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is XFUHMVDWHRHELW-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4S/c1-5-32(34(41)37-26-10-7-6-8-11-26)38(21-29-30(35)12-9-13-31(29)36)33(40)22-39(27-19-24(3)18-25(4)20-27)44(42,43)28-16-14-23(2)15-17-28/h9,12-20,26,32H,5-8,10-11,21-22H2,1-4H3,(H,37,41)/t32-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 658.69 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100583849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).