3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid

C13H17NO5S — CID 43578757

IUPAC3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)C1CC1
InChIInChI=1S/C13H17NO5S/c1-9-2-3-10(13(16)17)8-12(9)20(18,19)14(6-7-15)11-4-5-11/h2-3,8,11,15H,4-7H2,1H3,(H,16,17)
InChIKeyRCOXEUNESIBOLU-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.84
Rot. Bonds6

About 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid

3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 43578757) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID43578757
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)C1CC1
InChIInChI=1S/C13H17NO5S/c1-9-2-3-10(13(16)17)8-12(9)20(18,19)14(6-7-15)11-4-5-11/h2-3,8,11,15H,4-7H2,1H3,(H,16,17)
InChIKeyRCOXEUNESIBOLU-UHFFFAOYSA-N
XLogP0.84
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265
4-chloro-3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 43578756
3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 102861058
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
N-cyclopropyl-4-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 43577627
3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 60951447
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
5-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43578743
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
CID 43577516
2-[(5-bromo-2-methylphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 54945012
5-[cyclopentyl(2-hydroxyethyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60950437

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid (CID 43578757) is 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)C1CC1.
What is the InChIKey of 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is RCOXEUNESIBOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-2-3-10(13(16)17)8-12(9)20(18,19)14(6-7-15)11-4-5-11/h2-3,8,11,15H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 43578757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).