cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate

C22H25N2O5S- — CID 11918369

IUPACcis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1
InChIInChI=1S/C22H26N2O5S/c1-14-11-15(2)13-17(12-14)24-30(28,29)18-9-7-16(8-10-18)23-21(25)19-5-3-4-6-20(19)22(26)27/h7-13,19-20,24H,3-6H2,1-2H3,(H,23,25)(H,26,27)/p-1/t19-,20+/m1/s1
InChIKeyBADFKMASZGUKLB-UXHICEINSA-M
MW429.52 g/mol
LogP2.60
Rot. Bonds6

About cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 11918369) has the molecular formula C22H25N2O5S- and a molecular weight of 429.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID11918369
Molecular FormulaC22H25N2O5S-
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Namecis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1
InChIInChI=1S/C22H26N2O5S/c1-14-11-15(2)13-17(12-14)24-30(28,29)18-9-7-16(8-10-18)23-21(25)19-5-3-4-6-20(19)22(26)27/h7-13,19-20,24H,3-6H2,1-2H3,(H,23,25)(H,26,27)/p-1/t19-,20+/m1/s1
InChIKeyBADFKMASZGUKLB-UXHICEINSA-M
XLogP2.60
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
cis-(1R,2S)-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978147
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738361
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978999
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 4927444
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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 11918369) is cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1.
What is the InChIKey of cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is BADFKMASZGUKLB-UXHICEINSA-M. The full InChI is InChI=1S/C22H26N2O5S/c1-14-11-15(2)13-17(12-14)24-30(28,29)18-9-7-16(8-10-18)23-21(25)19-5-3-4-6-20(19)22(26)27/h7-13,19-20,24H,3-6H2,1-2H3,(H,23,25)(H,26,27)/p-1/t19-,20+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11918369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).