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

C18H20N2O5S — CID 21312217

IUPAC3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2Oc2ccccc2)C1
InChIInChI=1S/C18H20N2O5S/c1-12-7-8-20(11-12)15-9-13(18(21)22)10-16(26(19,23)24)17(15)25-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)(H2,19,23,24)
InChIKeyXDCLDLZGRKLYOD-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.67
Rot. Bonds5

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

3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 21312217) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID21312217
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2Oc2ccccc2)C1
InChIInChI=1S/C18H20N2O5S/c1-12-7-8-20(11-12)15-9-13(18(21)22)10-16(26(19,23)24)17(15)25-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)(H2,19,23,24)
InChIKeyXDCLDLZGRKLYOD-UHFFFAOYSA-N
XLogP2.67
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 70606869
3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21312130
4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 21312145
4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 21312127
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
4-(4-methoxyphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312206
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 16657769
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
CID 143445723
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid (CID 21312217) is 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid is CC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2Oc2ccccc2)C1.
What is the InChIKey of 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is XDCLDLZGRKLYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12-7-8-20(11-12)15-9-13(18(21)22)10-16(26(19,23)24)17(15)25-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)(H2,19,23,24).
What are the key properties of 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid?
3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 376.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).