4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C17H18N2O6S2 — CID 12783059

IUPAC4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O6S2/c18-27(24,25)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)26(22,23)13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,24,25)
InChIKeyOGJGERJACOUQCB-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.47
Rot. Bonds5

About 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 12783059) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID12783059
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O6S2/c18-27(24,25)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)26(22,23)13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,24,25)
InChIKeyOGJGERJACOUQCB-UHFFFAOYSA-N
XLogP1.47
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312176
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
4-(4-methoxyphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312206
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312223
4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
CID 143445723
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 155795908

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 12783059) is 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is OGJGERJACOUQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c18-27(24,25)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)26(22,23)13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,24,25).
What are the key properties of 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 12783059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).