(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C28H37Cl2N3O5S — CID 100572084

IUPAC(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-5-24(28(35)31-22-9-7-6-8-10-22)32(17-20-12-13-21(29)16-23(20)30)27(34)18-33(39(4,36)37)25-15-19(2)11-14-26(25)38-3/h11-16,22,24H,5-10,17-18H2,1-4H3,(H,31,35)/t24-/m0/s1
InChIKeyJNEQABLANHHOOO-DEOSSOPVSA-N
MW598.59 g/mol
LogP5.33
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100572084) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100572084
Molecular FormulaC28H37Cl2N3O5S
Molecular Weight598.59 g/mol
Exact Mass597.18
IUPAC Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-5-24(28(35)31-22-9-7-6-8-10-22)32(17-20-12-13-21(29)16-23(20)30)27(34)18-33(39(4,36)37)25-15-19(2)11-14-26(25)38-3/h11-16,22,24H,5-10,17-18H2,1-4H3,(H,31,35)/t24-/m0/s1
InChIKeyJNEQABLANHHOOO-DEOSSOPVSA-N
XLogP5.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)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

2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132646113
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100571926
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132629304
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584840
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646118
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100584829
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630005
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100572154
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100596713
(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524695
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642948
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592019

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100572084) is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is JNEQABLANHHOOO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5S/c1-5-24(28(35)31-22-9-7-6-8-10-22)32(17-20-12-13-21(29)16-23(20)30)27(34)18-33(39(4,36)37)25-15-19(2)11-14-26(25)38-3/h11-16,22,24H,5-10,17-18H2,1-4H3,(H,31,35)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 598.59 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100572084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).