4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C17H18N2O5S — CID 4849

IUPAC4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
InChIKeyUJEWTUDSLQGTOA-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.42
Rot. Bonds5

About 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 4849) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID4849
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
InChIKeyUJEWTUDSLQGTOA-UHFFFAOYSA-N
XLogP2.42
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bumetanide
CID 2471
4-Methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 2386064
3-(Aminosulfonyl)-5-nitro-4-phenoxybenzoic acid
CID 119926
3-Amino-4-phenoxy-5-sulfamoylbenzoic acid
CID 119927
3-[(4-Methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1310240
Methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 53257408
[2-Oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-ethoxybenzoate
CID 16252332
3-(Benzylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 323285
3-(Butylamino)-5-(methylsulfonyl)-4-phenoxybenzoic acid
CID 12274592
3-(Benzylamino)-5-methylsulfanyl-4-phenoxybenzoic acid
CID 12274593
Butyl 3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoate
CID 122917
3-(Butyl(nitroso)amino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 155970256

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 4849) is 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1.
What is the InChIKey of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is UJEWTUDSLQGTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23).
What are the key properties of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 4849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).