3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid

C13H17NO4S — CID 63743647

IUPAC3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCN(C1CC1)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H17NO4S/c1-3-14(10-7-8-10)19(17,18)12-6-4-5-11(9(12)2)13(15)16/h4-6,10H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyBZOGMKZMHOUAHE-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.87
Rot. Bonds5

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

3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 63743647) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID63743647
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCN(C1CC1)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H17NO4S/c1-3-14(10-7-8-10)19(17,18)12-6-4-5-11(9(12)2)13(15)16/h4-6,10H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyBZOGMKZMHOUAHE-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid (CID 63743647) is 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid is CCN(C1CC1)S(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is BZOGMKZMHOUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-14(10-7-8-10)19(17,18)12-6-4-5-11(9(12)2)13(15)16/h4-6,10H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid?
3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.87, 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]-2-methylbenzoic acid is sourced from PubChem (CID 63743647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).