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

C13H18N2O4S — CID 70606869

IUPAC4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCc1c(N2CCC(C)C2)cc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-15(7-8)11-5-10(13(16)17)6-12(9(11)2)20(14,18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,18,19)
InChIKeyHTDJWDHJDBPUHC-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.19
Rot. Bonds3

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

4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (PubChem CID 70606869) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
PubChem CID70606869
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCc1c(N2CCC(C)C2)cc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-15(7-8)11-5-10(13(16)17)6-12(9(11)2)20(14,18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,18,19)
InChIKeyHTDJWDHJDBPUHC-UHFFFAOYSA-N
XLogP1.19
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (CID 70606869) is 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is Cc1c(N2CCC(C)C2)cc(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The InChIKey is HTDJWDHJDBPUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-3-4-15(7-8)11-5-10(13(16)17)6-12(9(11)2)20(14,18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,18,19).
What are the key properties of 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 70606869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).