3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide

C17H16N4O5S2 — CID 39875664

IUPAC3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1
InChIInChI=1S/C17H16N4O5S2/c18-11-13-3-1-5-15(9-13)27(23,24)20-14-4-2-6-16(10-14)28(25,26)21-8-7-19-17(22)12-21/h1-6,9-10,20H,7-8,12H2,(H,19,22)
InChIKeyDCEJRGBZGXAAOQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP0.48
Rot. Bonds5

About 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide

3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide (PubChem CID 39875664) has the molecular formula C17H16N4O5S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
PubChem CID39875664
Molecular FormulaC17H16N4O5S2
Molecular Weight420.47 g/mol
Exact Mass420.06
IUPAC Name3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1
InChIInChI=1S/C17H16N4O5S2/c18-11-13-3-1-5-15(9-13)27(23,24)20-14-4-2-6-16(10-14)28(25,26)21-8-7-19-17(22)12-21/h1-6,9-10,20H,7-8,12H2,(H,19,22)
InChIKeyDCEJRGBZGXAAOQ-UHFFFAOYSA-N
XLogP0.48
TPSA136.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide (CID 39875664) is 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1.
What is the InChIKey of 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
The InChIKey is DCEJRGBZGXAAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S2/c18-11-13-3-1-5-15(9-13)27(23,24)20-14-4-2-6-16(10-14)28(25,26)21-8-7-19-17(22)12-21/h1-6,9-10,20H,7-8,12H2,(H,19,22).
What are the key properties of 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide has a molecular weight of 420.47 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 39875664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).