4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid

C12H15ClN2O4S — CID 21312127

IUPAC4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2Cl)C1
InChIInChI=1S/C12H15ClN2O4S/c1-7-2-3-15(6-7)9-4-8(12(16)17)5-10(11(9)13)20(14,18)19/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,18,19)
InChIKeyQXQKIMAKYRKUKT-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.53
Rot. Bonds3

About 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid

4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (PubChem CID 21312127) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
PubChem CID21312127
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2Cl)C1
InChIInChI=1S/C12H15ClN2O4S/c1-7-2-3-15(6-7)9-4-8(12(16)17)5-10(11(9)13)20(14,18)19/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,18,19)
InChIKeyQXQKIMAKYRKUKT-UHFFFAOYSA-N
XLogP1.53
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (CID 21312127) is 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is CC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2Cl)C1.
What is the InChIKey of 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The InChIKey is QXQKIMAKYRKUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-7-2-3-15(6-7)9-4-8(12(16)17)5-10(11(9)13)20(14,18)19/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,18,19).
What are the key properties of 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid has a molecular weight of 318.78 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).