2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid

C20H22N2O5S — CID 1015022

IUPAC2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H22N2O5S/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/h4-5,8-13,15,22H,1-3,6-7H2,(H,21,23)(H,24,25)
InChIKeyYLJPUURLVFSJEK-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.25
Rot. Bonds6

About 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid

2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid (PubChem CID 1015022) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid
PubChem CID1015022
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H22N2O5S/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/h4-5,8-13,15,22H,1-3,6-7H2,(H,21,23)(H,24,25)
InChIKeyYLJPUURLVFSJEK-UHFFFAOYSA-N
XLogP3.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid (CID 1015022) is 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is YLJPUURLVFSJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/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/h4-5,8-13,15,22H,1-3,6-7H2,(H,21,23)(H,24,25).
What are the key properties of 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid?
2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 1015022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).