3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid

C13H17NO5S — CID 107216276

IUPAC3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C13H17NO5S/c15-12-7-2-1-6-11(12)14-20(18,19)10-5-3-4-9(8-10)13(16)17/h3-5,8,11-12,14-15H,1-2,6-7H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyCSMUHOJFMVGJDP-VXGBXAGGSA-N
MW299.35 g/mol
LogP0.97
Rot. Bonds4

About 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid

3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid (PubChem CID 107216276) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid
PubChem CID107216276
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C13H17NO5S/c15-12-7-2-1-6-11(12)14-20(18,19)10-5-3-4-9(8-10)13(16)17/h3-5,8,11-12,14-15H,1-2,6-7H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyCSMUHOJFMVGJDP-VXGBXAGGSA-N
XLogP0.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxycyclohexyl)-3-(trifluoromethyl)benzenesulfonamide
CID 62361292
3-cyano-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922365
N-(4-fluoro-3-methylphenyl)-3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]benzamide
CID 90075233
3-[(3-ethyl-2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 64921123
3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid
CID 1121769
3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80717368
3-[(2-oxopiperidin-3-yl)sulfamoyl]benzoic acid
CID 62091993
3-(cyclohexylsulfamoyl)-N-cyclopentylbenzamide
CID 109063195
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
N-(2-hydroxycyclohexyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 62359610
3-bromo-4-chloro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 106546192
3-acetyl-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43081984

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid (CID 107216276) is 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2O)c1.
What is the InChIKey of 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid?
The InChIKey is CSMUHOJFMVGJDP-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-12-7-2-1-6-11(12)14-20(18,19)10-5-3-4-9(8-10)13(16)17/h3-5,8,11-12,14-15H,1-2,6-7H2,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid?
3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 107216276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).