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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Related Compounds

2-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43264373
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 63742981
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743669
3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
CID 63742983
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
CID 81435979
methyl 2-methyl-3-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119993890
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
2-[cyclopentyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 60950243
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310

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).