3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid

C14H19NO5S — CID 114628915

IUPAC3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid
SMILESCC1(C)C(O)CC1NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-14(2)11(7-12(14)16)15-21(19,20)8-9-4-3-5-10(6-9)13(17)18/h3-6,11-12,15-16H,7-8H2,1-2H3,(H,17,18)
InChIKeyBJAPSNCSBSKKLO-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.96
Rot. Bonds5

About 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid

3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid (PubChem CID 114628915) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid
PubChem CID114628915
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid
SMILESCC1(C)C(O)CC1NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-14(2)11(7-12(14)16)15-21(19,20)8-9-4-3-5-10(6-9)13(17)18/h3-6,11-12,15-16H,7-8H2,1-2H3,(H,17,18)
InChIKeyBJAPSNCSBSKKLO-UHFFFAOYSA-N
XLogP0.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)methanesulfonamide
CID 114628418
1-(4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)methanesulfonamide
CID 114631615
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
CID 82725233
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid
CID 114628921
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-(methoxymethyl)benzamide
CID 114630677
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid (CID 114628915) is 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid is CC1(C)C(O)CC1NS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid?
The InChIKey is BJAPSNCSBSKKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2)11(7-12(14)16)15-21(19,20)8-9-4-3-5-10(6-9)13(17)18/h3-6,11-12,15-16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid?
3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 114628915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).