trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H28N2O5S — CID 51570846

IUPACtrans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c23-19(17-8-4-5-9-18(17)20(24)25)21-14-10-12-16(13-11-14)28(26,27)22-15-6-2-1-3-7-15/h10-13,15,17-18,22H,1-9H2,(H,21,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyTYUQOEUNCZTNER-ROUUACIJSA-N
MW408.52 g/mol
LogP3.13
Rot. Bonds6

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

trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51570846) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID51570846
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Nametrans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c23-19(17-8-4-5-9-18(17)20(24)25)21-14-10-12-16(13-11-14)28(26,27)22-15-6-2-1-3-7-15/h10-13,15,17-18,22H,1-9H2,(H,21,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyTYUQOEUNCZTNER-ROUUACIJSA-N
XLogP3.13
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839068
cis-(1R,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1015007
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
cis-(1S,2R)-2-[(4-sulfamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2303628
cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976930
trans-(1R,2R)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976936
2-[[4-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3947885
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2933069
methyl N-[4-(cyclohexylsulfamoyl)phenyl]carbamate
CID 6465161
1-cyclopentyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045085
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738361

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 51570846) is trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is TYUQOEUNCZTNER-ROUUACIJSA-N. The full InChI is InChI=1S/C20H28N2O5S/c23-19(17-8-4-5-9-18(17)20(24)25)21-14-10-12-16(13-11-14)28(26,27)22-15-6-2-1-3-7-15/h10-13,15,17-18,22H,1-9H2,(H,21,23)(H,24,25)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51570846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).