N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C17H20N2O4S2 — CID 1168295

IUPACN-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H20N2O4S2/c20-24(21,18-14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)25(22,23)19-12-4-5-13-19/h1-3,6-11,18H,4-5,12-14H2
InChIKeyJIPQSJMXFFTFRU-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.95
Rot. Bonds6

About N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1168295) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1168295
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H20N2O4S2/c20-24(21,18-14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)25(22,23)19-12-4-5-13-19/h1-3,6-11,18H,4-5,12-14H2
InChIKeyJIPQSJMXFFTFRU-UHFFFAOYSA-N
XLogP1.95
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 1168295) is N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is JIPQSJMXFFTFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c20-24(21,18-14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)25(22,23)19-12-4-5-13-19/h1-3,6-11,18H,4-5,12-14H2.
What are the key properties of N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1168295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).