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

C20H24N2O5S — CID 21312214

IUPAC4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Cc2c(N3CCC(C)C3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-7-8-22(12-13)18-10-15(20(23)24)11-19(28(21,25)26)17(18)9-14-3-5-16(27-2)6-4-14/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,23,24)(H2,21,25,26)
InChIKeyOUPOOYOBGIKYEU-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.48
Rot. Bonds6

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

4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (PubChem CID 21312214) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
PubChem CID21312214
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Cc2c(N3CCC(C)C3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-7-8-22(12-13)18-10-15(20(23)24)11-19(28(21,25)26)17(18)9-14-3-5-16(27-2)6-4-14/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,23,24)(H2,21,25,26)
InChIKeyOUPOOYOBGIKYEU-UHFFFAOYSA-N
XLogP2.48
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (CID 21312214) is 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is COc1ccc(Cc2c(N3CCC(C)C3)cc(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The InChIKey is OUPOOYOBGIKYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-7-8-22(12-13)18-10-15(20(23)24)11-19(28(21,25)26)17(18)9-14-3-5-16(27-2)6-4-14/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,23,24)(H2,21,25,26).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).