(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide

C29H40Cl2N4O4S — CID 100586565

IUPAC(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C29H40Cl2N4O4S/c1-6-26(29(37)32-22-11-8-7-9-12-22)34(18-23-24(30)13-10-14-25(23)31)28(36)19-35(40(38,39)33(4)5)27-17-20(2)15-16-21(27)3/h10,13-17,22,26H,6-9,11-12,18-19H2,1-5H3,(H,32,37)/t26-/m0/s1
InChIKeyUFPXVAQDHYVHFF-SANMLTNESA-N
MW611.64 g/mol
LogP5.48
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide (PubChem CID 100586565) has the molecular formula C29H40Cl2N4O4S and a molecular weight of 611.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
PubChem CID100586565
Molecular FormulaC29H40Cl2N4O4S
Molecular Weight611.64 g/mol
Exact Mass610.21
IUPAC Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C29H40Cl2N4O4S/c1-6-26(29(37)32-22-11-8-7-9-12-22)34(18-23-24(30)13-10-14-25(23)31)28(36)19-35(40(38,39)33(4)5)27-17-20(2)15-16-21(27)3/h10,13-17,22,26H,6-9,11-12,18-19H2,1-5H3,(H,32,37)/t26-/m0/s1
InChIKeyUFPXVAQDHYVHFF-SANMLTNESA-N
XLogP5.48
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132743830
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583339
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100586487
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
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640794
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584840
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584436
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100583849
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177456
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584453
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide
CID 100514453

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide (CID 100586565) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?
The InChIKey is UFPXVAQDHYVHFF-SANMLTNESA-N. The full InChI is InChI=1S/C29H40Cl2N4O4S/c1-6-26(29(37)32-22-11-8-7-9-12-22)34(18-23-24(30)13-10-14-25(23)31)28(36)19-35(40(38,39)33(4)5)27-17-20(2)15-16-21(27)3/h10,13-17,22,26H,6-9,11-12,18-19H2,1-5H3,(H,32,37)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide has a molecular weight of 611.64 g/mol, XLogP of 5.48, 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-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide is sourced from PubChem (CID 100586565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).