4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide

C17H12FN5O2S — CID 155551847

IUPAC4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H12FN5O2S/c18-14-3-1-12(2-4-14)10-21-17-13(9-19)11-22-23(17)15-5-7-16(8-6-15)26(20,24)25/h1-8,10-11H,(H2,20,24,25)/b21-10+
InChIKeyKRRJBYIMYRNALK-UFFVCSGVSA-N
MW369.38 g/mol
LogP2.28
Rot. Bonds4

About 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide

4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide (PubChem CID 155551847) has the molecular formula C17H12FN5O2S and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide
PubChem CID155551847
Molecular FormulaC17H12FN5O2S
Molecular Weight369.38 g/mol
Exact Mass369.07
IUPAC Name4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H12FN5O2S/c18-14-3-1-12(2-4-14)10-21-17-13(9-19)11-22-23(17)15-5-7-16(8-6-15)26(20,24)25/h1-8,10-11H,(H2,20,24,25)/b21-10+
InChIKeyKRRJBYIMYRNALK-UFFVCSGVSA-N
XLogP2.28
TPSA114.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.28
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-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide (CID 155551847) is 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide is N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(F)cc1.
What is the InChIKey of 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is KRRJBYIMYRNALK-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H12FN5O2S/c18-14-3-1-12(2-4-14)10-21-17-13(9-19)11-22-23(17)15-5-7-16(8-6-15)26(20,24)25/h1-8,10-11H,(H2,20,24,25)/b21-10+.
What are the key properties of 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide?
4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 369.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155551847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).