5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid

C14H18ClNO4S — CID 82875154

IUPAC5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCN(C1CC1)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C14H18ClNO4S/c1-3-6-16(11-4-5-11)21(19,20)13-8-10(15)7-12(9(13)2)14(17)18/h7-8,11H,3-6H2,1-2H3,(H,17,18)
InChIKeyCPMNDAKXCMBFLV-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.91
Rot. Bonds6

About 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid

5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 82875154) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID82875154
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCN(C1CC1)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C14H18ClNO4S/c1-3-6-16(11-4-5-11)21(19,20)13-8-10(15)7-12(9(13)2)14(17)18/h7-8,11H,3-6H2,1-2H3,(H,17,18)
InChIKeyCPMNDAKXCMBFLV-UHFFFAOYSA-N
XLogP2.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid (CID 82875154) is 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid is CCCN(C1CC1)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is CPMNDAKXCMBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-3-6-16(11-4-5-11)21(19,20)13-8-10(15)7-12(9(13)2)14(17)18/h7-8,11H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid?
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 82875154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).