N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

C22H17FN4O2S — CID 6899688

IUPACN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H17FN4O2S/c23-19-13-11-17(12-14-19)22-18(16-27(25-22)20-7-3-1-4-8-20)15-24-26-30(28,29)21-9-5-2-6-10-21/h1-16,26H/b24-15+
InChIKeyNPDGVEHAZQNWPF-BUVRLJJBSA-N
MW420.47 g/mol
LogP3.99
Rot. Bonds6

About N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 6899688) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID6899688
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC NameN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H17FN4O2S/c23-19-13-11-17(12-14-19)22-18(16-27(25-22)20-7-3-1-4-8-20)15-24-26-30(28,29)21-9-5-2-6-10-21/h1-16,26H/b24-15+
InChIKeyNPDGVEHAZQNWPF-BUVRLJJBSA-N
XLogP3.99
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1360492
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6896191
4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4086159
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6904113
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6897229
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 3646599
N-benzyl-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine
CID 1243009
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 6175980

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 6899688) is N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is NPDGVEHAZQNWPF-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-19-13-11-17(12-14-19)22-18(16-27(25-22)20-7-3-1-4-8-20)15-24-26-30(28,29)21-9-5-2-6-10-21/h1-16,26H/b24-15+.
What are the key properties of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 420.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6899688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).