4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide

C17H13N5O2S — CID 155521710

IUPAC4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIInChI=1S/C17H13N5O2S/c18-10-14-12-21-22(15-6-8-16(9-7-15)25(19,23)24)17(14)20-11-13-4-2-1-3-5-13/h1-9,11-12H,(H2,19,23,24)/b20-11+
InChIKeyBVTKIDUJDDUWNM-RGVLZGJSSA-N
MW351.39 g/mol
LogP2.14
Rot. Bonds4

About 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide

4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide (PubChem CID 155521710) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
PubChem CID155521710
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIInChI=1S/C17H13N5O2S/c18-10-14-12-21-22(15-6-8-16(9-7-15)25(19,23)24)17(14)20-11-13-4-2-1-3-5-13/h1-9,11-12H,(H2,19,23,24)/b20-11+
InChIKeyBVTKIDUJDDUWNM-RGVLZGJSSA-N
XLogP2.14
TPSA114.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide (CID 155521710) is 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide is N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1.
What is the InChIKey of 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
The InChIKey is BVTKIDUJDDUWNM-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H13N5O2S/c18-10-14-12-21-22(15-6-8-16(9-7-15)25(19,23)24)17(14)20-11-13-4-2-1-3-5-13/h1-9,11-12H,(H2,19,23,24)/b20-11+.
What are the key properties of 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide has a molecular weight of 351.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155521710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).