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

C17H12ClN5O2S — CID 155532032

IUPAC4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5O2S/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+
InChIKeyVCTRQTWYPKTTDS-UFFVCSGVSA-N
MW385.84 g/mol
LogP2.80
Rot. Bonds4

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

4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide (PubChem CID 155532032) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
PubChem CID155532032
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC Name4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5O2S/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+
InChIKeyVCTRQTWYPKTTDS-UFFVCSGVSA-N
XLogP2.80
TPSA114.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.80
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)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide (CID 155532032) is 4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide is N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
The InChIKey is VCTRQTWYPKTTDS-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/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-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide?
4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide has a molecular weight of 385.84 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155532032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).