4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C19H22N2O5S — CID 21312223

IUPAC4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)c(C)c1
InChIInChI=1S/C19H22N2O5S/c1-12-5-6-16(13(2)9-12)26-18-15(21-7-3-4-8-21)10-14(19(22)23)11-17(18)27(20,24)25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,23)(H2,20,24,25)
InChIKeyQLZRCBUDGLBEFN-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.04
Rot. Bonds5

About 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312223) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312223
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)c(C)c1
InChIInChI=1S/C19H22N2O5S/c1-12-5-6-16(13(2)9-12)26-18-15(21-7-3-4-8-21)10-14(19(22)23)11-17(18)27(20,24)25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,23)(H2,20,24,25)
InChIKeyQLZRCBUDGLBEFN-UHFFFAOYSA-N
XLogP3.04
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144
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-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21312130
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 155795908
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
CID 143445723
4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 143445722

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 21312223) is 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is Cc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is QLZRCBUDGLBEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12-5-6-16(13(2)9-12)26-18-15(21-7-3-4-8-21)10-14(19(22)23)11-17(18)27(20,24)25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,23)(H2,20,24,25).
What are the key properties of 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).