4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C17H17ClN2O4S2 — CID 21312176

IUPAC4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S2/c18-12-3-5-13(6-4-12)25-16-14(20-7-1-2-8-20)9-11(17(21)22)10-15(16)26(19,23)24/h3-6,9-10H,1-2,7-8H2,(H,21,22)(H2,19,23,24)
InChIKeyKKQMJILDLCIBDF-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.44
Rot. Bonds5

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

4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312176) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312176
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S2/c18-12-3-5-13(6-4-12)25-16-14(20-7-1-2-8-20)9-11(17(21)22)10-15(16)26(19,23)24/h3-6,9-10H,1-2,7-8H2,(H,21,22)(H2,19,23,24)
InChIKeyKKQMJILDLCIBDF-UHFFFAOYSA-N
XLogP3.44
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 21312176) is 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is KKQMJILDLCIBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c18-12-3-5-13(6-4-12)25-16-14(20-7-1-2-8-20)9-11(17(21)22)10-15(16)26(19,23)24/h3-6,9-10H,1-2,7-8H2,(H,21,22)(H2,19,23,24).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 412.92 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).