3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid

C14H19NO4S — CID 43243323

IUPAC3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C14H19NO4S/c1-4-15(12-5-6-12)20(18,19)13-8-11(14(16)17)7-9(2)10(13)3/h7-8,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyHKOUIBMSLIXRAB-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.17
Rot. Bonds5

About 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 43243323) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID43243323
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C14H19NO4S/c1-4-15(12-5-6-12)20(18,19)13-8-11(14(16)17)7-9(2)10(13)3/h7-8,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyHKOUIBMSLIXRAB-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743647
3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 43578757
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
CID 63934821

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 43243323) is 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid is CCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is HKOUIBMSLIXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-15(12-5-6-12)20(18,19)13-8-11(14(16)17)7-9(2)10(13)3/h7-8,12H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 43243323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).