(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C22H26N2O5S — CID 46738361

IUPAC(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCC[C@@H]3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C22H26N2O5S/c1-14-7-12-20(15(2)13-14)24-30(28,29)17-10-8-16(9-11-17)23-21(25)18-5-3-4-6-19(18)22(26)27/h7-13,18-19,24H,3-6H2,1-2H3,(H,23,25)(H,26,27)/t18?,19-/m0/s1
InChIKeyBLKPOIYAWPEWFU-GGYWPGCISA-N
MW430.53 g/mol
LogP3.93
Rot. Bonds6

About (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 46738361) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID46738361
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCC[C@@H]3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C22H26N2O5S/c1-14-7-12-20(15(2)13-14)24-30(28,29)17-10-8-16(9-11-17)23-21(25)18-5-3-4-6-19(18)22(26)27/h7-13,18-19,24H,3-6H2,1-2H3,(H,23,25)(H,26,27)/t18?,19-/m0/s1
InChIKeyBLKPOIYAWPEWFU-GGYWPGCISA-N
XLogP3.93
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
trans-(1R,2R)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976936
cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976930
trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51570846
cis-(1R,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1015007
cis-(1S,2R)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839068
cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11918369
cis-(1S,2R)-2-[(4-sulfamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2303628
2-[[4-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3947885

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 46738361) is (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCC[C@@H]3C(=O)O)cc2)c(C)c1.
What is the InChIKey of (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BLKPOIYAWPEWFU-GGYWPGCISA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-7-12-20(15(2)13-14)24-30(28,29)17-10-8-16(9-11-17)23-21(25)18-5-3-4-6-19(18)22(26)27/h7-13,18-19,24H,3-6H2,1-2H3,(H,23,25)(H,26,27)/t18?,19-/m0/s1.
What are the key properties of (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 430.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46738361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).