3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide

C16H18N2O4S2 — CID 91221718

IUPAC3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C16H18N2O4S2/c17-24(21,22)16-5-3-4-15(12-16)23(19,20)14-8-6-13(7-9-14)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2,(H2,17,21,22)
InChIKeyPSSDUBANKXAFIZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.77
Rot. Bonds4

About 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide

3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide (PubChem CID 91221718) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide
PubChem CID91221718
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C16H18N2O4S2/c17-24(21,22)16-5-3-4-15(12-16)23(19,20)14-8-6-13(7-9-14)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2,(H2,17,21,22)
InChIKeyPSSDUBANKXAFIZ-UHFFFAOYSA-N
XLogP1.77
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-piperidin-1-ylphenyl)-3-(3-sulfamoylphenyl)urea
CID 71896243
benzene-1,3-disulfonamide
CID 3090044
4-thiomorpholin-4-ylbenzenesulfonamide
CID 146142612
1-(3-sulfamoylphenyl)piperidine-4-carboxamide
CID 67036773
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168513402
4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide
CID 146142611
2-methyl-5-pyrrolidin-1-ylbenzenesulfonamide
CID 168515790
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-(3-propan-2-ylsulfonylphenyl)pyrrolidine
CID 168514777

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide (CID 91221718) is 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is PSSDUBANKXAFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c17-24(21,22)16-5-3-4-15(12-16)23(19,20)14-8-6-13(7-9-14)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2,(H2,17,21,22).
What are the key properties of 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide?
3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 91221718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).