5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid

C13H17NO5S — CID 66004912

IUPAC5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCC2CC(O)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-8-2-3-11(6-12(8)13(16)17)20(18,19)14-7-9-4-10(15)5-9/h2-3,6,9-10,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyTULGAMSCBRHGHW-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.74
Rot. Bonds5

About 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid

5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid (PubChem CID 66004912) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
PubChem CID66004912
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCC2CC(O)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-8-2-3-11(6-12(8)13(16)17)20(18,19)14-7-9-4-10(15)5-9/h2-3,6,9-10,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyTULGAMSCBRHGHW-UHFFFAOYSA-N
XLogP0.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 107090153
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methoxybenzamide
CID 66006744
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289
methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
CID 100566433
3,4-difluoro-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66005031
5-(2-cyclopropylpropylsulfamoyl)-2-methylbenzoic acid
CID 115591314
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
4-[(3-hydroxycyclobutyl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 66004509
4-ethyl-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66006962

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid (CID 66004912) is 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NCC2CC(O)C2)cc1C(=O)O.
What is the InChIKey of 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is TULGAMSCBRHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8-2-3-11(6-12(8)13(16)17)20(18,19)14-7-9-4-10(15)5-9/h2-3,6,9-10,14-15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid?
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 66004912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).