3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid

C14H19NO5S — CID 114628921

IUPAC3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC(O)C1(C)C
InChIInChI=1S/C14H19NO5S/c1-8-4-5-9(13(17)18)6-10(8)21(19,20)15-11-7-12(16)14(11,2)3/h4-6,11-12,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyMNLBXARJQOGIGB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.13
Rot. Bonds4

About 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid

3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 114628921) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID114628921
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC(O)C1(C)C
InChIInChI=1S/C14H19NO5S/c1-8-4-5-9(13(17)18)6-10(8)21(19,20)15-11-7-12(16)14(11,2)3/h4-6,11-12,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyMNLBXARJQOGIGB-UHFFFAOYSA-N
XLogP1.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylbenzenesulfonamide
CID 114631542
4-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylbenzenesulfonamide
CID 114628487
4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43317213
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
CID 114631548
2-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3,6-dimethylbenzenesulfonamide
CID 103171883
4-methyl-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63277680
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
6-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,3-dimethylbenzenesulfonamide
CID 114628511
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 114631537
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035
3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid
CID 114628915
4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,6-dimethylbenzenesulfonamide
CID 107327543

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid (CID 114628921) is 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC(O)C1(C)C.
What is the InChIKey of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is MNLBXARJQOGIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-8-4-5-9(13(17)18)6-10(8)21(19,20)15-11-7-12(16)14(11,2)3/h4-6,11-12,15-16H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid?
3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.13, 4 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)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 114628921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).