(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide

C28H30ClN3O4S — CID 142837085

IUPAC(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC[C@H]2C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C28H30ClN3O4S/c29-25-11-5-1-7-21(25)18-32-28(34)24-10-3-2-9-23(24)27(33)31-17-19-13-15-20(16-14-19)22-8-4-6-12-26(22)37(30,35)36/h1,4-8,11-16,23-24H,2-3,9-10,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23?,24-/m1/s1
InChIKeyGBDCMLZQHBRZRT-XMMISQBUSA-N
MW540.09 g/mol
LogP4.39
Rot. Bonds8

About (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide

(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide (PubChem CID 142837085) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide
PubChem CID142837085
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC[C@H]2C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C28H30ClN3O4S/c29-25-11-5-1-7-21(25)18-32-28(34)24-10-3-2-9-23(24)27(33)31-17-19-13-15-20(16-14-19)22-8-4-6-12-26(22)37(30,35)36/h1,4-8,11-16,23-24H,2-3,9-10,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23?,24-/m1/s1
InChIKeyGBDCMLZQHBRZRT-XMMISQBUSA-N
XLogP4.39
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
(1R)-1-N-[(4-bromophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837017
N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexanecarboxamide
CID 142837148
2-N-[[4-(2-methylphenyl)phenyl]methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 75009757
1-N-[(4-phenoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836975
trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10098683
trans-(1R,2R)-N-benzyl-2-[3-[4-(2-sulfamoylphenyl)phenyl]propanoyl]cyclopentane-1-carboxamide
CID 58290809
1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 162579334
trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837082
N-[[2-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide
CID 142837201
trans-(1S,2S)-1-N-methyl-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11467411
cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide
CID 142837098

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide (CID 142837085) is (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide is NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC[C@H]2C(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide?
The InChIKey is GBDCMLZQHBRZRT-XMMISQBUSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c29-25-11-5-1-7-21(25)18-32-28(34)24-10-3-2-9-23(24)27(33)31-17-19-13-15-20(16-14-19)22-8-4-6-12-26(22)37(30,35)36/h1,4-8,11-16,23-24H,2-3,9-10,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23?,24-/m1/s1.
What are the key properties of (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide?
(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide has a molecular weight of 540.09 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 142837085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).