3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid

C14H19NO4S — CID 43270265

IUPAC3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H19NO4S/c1-3-8-15(12-6-7-12)20(18,19)13-9-11(14(16)17)5-4-10(13)2/h4-5,9,12H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyXHDCAWDBDIVVHW-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.26
Rot. Bonds6

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

3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 43270265) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID43270265
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H19NO4S/c1-3-8-15(12-6-7-12)20(18,19)13-9-11(14(16)17)5-4-10(13)2/h4-5,9,12H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyXHDCAWDBDIVVHW-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 43578757
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 60951447
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
4-chloro-3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 43578756
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid
CID 100820243
3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 102861058
2-[(5-bromo-2-methylphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 54945012
methyl 3-methyl-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119994102
N-cyclopropyl-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775906

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid (CID 43270265) is 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid is CCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is XHDCAWDBDIVVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-8-15(12-6-7-12)20(18,19)13-9-11(14(16)17)5-4-10(13)2/h4-5,9,12H,3,6-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid?
3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 43270265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).