3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid

C20H24N2O5S — CID 21312130

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
SMILESCc1ccc(Oc2c(N3CC(C)C(C)C3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-12-4-6-16(7-5-12)27-19-17(22-10-13(2)14(3)11-22)8-15(20(23)24)9-18(19)28(21,25)26/h4-9,13-14H,10-11H2,1-3H3,(H,23,24)(H2,21,25,26)
InChIKeyBGJLFOMPCHAQGQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.23
Rot. Bonds5

About 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid

3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid (PubChem CID 21312130) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
PubChem CID21312130
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
SMILESCc1ccc(Oc2c(N3CC(C)C(C)C3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-12-4-6-16(7-5-12)27-19-17(22-10-13(2)14(3)11-22)8-15(20(23)24)9-18(19)28(21,25)26/h4-9,13-14H,10-11H2,1-3H3,(H,23,24)(H2,21,25,26)
InChIKeyBGJLFOMPCHAQGQ-UHFFFAOYSA-N
XLogP3.23
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid (CID 21312130) is 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid is Cc1ccc(Oc2c(N3CC(C)C(C)C3)cc(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid?
The InChIKey is BGJLFOMPCHAQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-12-4-6-16(7-5-12)27-19-17(22-10-13(2)14(3)11-22)8-15(20(23)24)9-18(19)28(21,25)26/h4-9,13-14H,10-11H2,1-3H3,(H,23,24)(H2,21,25,26).
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid?
3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).