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

C28H37Cl2N3O6S — CID 100571926

IUPAC(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O6S/c1-5-24(28(35)31-21-9-7-6-8-10-21)32(17-19-11-12-20(29)15-23(19)30)27(34)18-33(40(4,36)37)25-14-13-22(38-2)16-26(25)39-3/h11-16,21,24H,5-10,17-18H2,1-4H3,(H,31,35)/t24-/m0/s1
InChIKeyINNYBFCBAMQJFE-DEOSSOPVSA-N
MW614.59 g/mol
LogP5.03
Rot. Bonds12

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

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100571926) has the molecular formula C28H37Cl2N3O6S and a molecular weight of 614.59 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100571926
Molecular FormulaC28H37Cl2N3O6S
Molecular Weight614.59 g/mol
Exact Mass613.18
IUPAC Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O6S/c1-5-24(28(35)31-21-9-7-6-8-10-21)32(17-19-11-12-20(29)15-23(19)30)27(34)18-33(40(4,36)37)25-14-13-22(38-2)16-26(25)39-3/h11-16,21,24H,5-10,17-18H2,1-4H3,(H,31,35)/t24-/m0/s1
InChIKeyINNYBFCBAMQJFE-DEOSSOPVSA-N
XLogP5.03
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629617
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100572084
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100578190
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633482
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132630400
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630005
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132631054
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100572154
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591928
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100572010
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132642991
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646118

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100571926) is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is INNYBFCBAMQJFE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37Cl2N3O6S/c1-5-24(28(35)31-21-9-7-6-8-10-21)32(17-19-11-12-20(29)15-23(19)30)27(34)18-33(40(4,36)37)25-14-13-22(38-2)16-26(25)39-3/h11-16,21,24H,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-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 614.59 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100571926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).