4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

C20H21FN4O2S — CID 135958282

IUPAC4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N/N=C\c2cn[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-3-14(2)15-6-10-19(11-7-15)28(26,27)25-23-13-17-12-22-24-20(17)16-4-8-18(21)9-5-16/h4-14,25H,3H2,1-2H3,(H,22,24)/b23-13-/t14-/m0/s1
InChIKeyCTXJCTBCGNUMBG-LTOJSDLTSA-N
MW400.48 g/mol
LogP4.04
Rot. Bonds7

About 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 135958282) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID135958282
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N/N=C\c2cn[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-3-14(2)15-6-10-19(11-7-15)28(26,27)25-23-13-17-12-22-24-20(17)16-4-8-18(21)9-5-16/h4-14,25H,3H2,1-2H3,(H,22,24)/b23-13-/t14-/m0/s1
InChIKeyCTXJCTBCGNUMBG-LTOJSDLTSA-N
XLogP4.04
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-sulfonamide
CID 135873369
4-ethoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135624789
N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 135884718
4-methoxy-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 135567679
4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135958045
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135647557
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 171128217
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135647628
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 135958273
2,5-dimethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135873349
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135624522

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 135958282) is 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is CC[C@H](C)c1ccc(S(=O)(=O)N/N=C\c2cn[nH]c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is CTXJCTBCGNUMBG-LTOJSDLTSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-3-14(2)15-6-10-19(11-7-15)28(26,27)25-23-13-17-12-22-24-20(17)16-4-8-18(21)9-5-16/h4-14,25H,3H2,1-2H3,(H,22,24)/b23-13-/t14-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 400.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135958282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).