N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide

C18H17FN4O4S — CID 135884718

IUPACN-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H17FN4O4S/c1-26-15-7-8-17(16(9-15)27-2)28(24,25)23-21-11-13-10-20-22-18(13)12-3-5-14(19)6-4-12/h3-11,23H,1-2H3,(H,20,22)/b21-11+
InChIKeyFJHVAMKBWGNEAP-SRZZPIQSSA-N
MW404.42 g/mol
LogP2.55
Rot. Bonds7

About N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide

N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide (PubChem CID 135884718) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide
PubChem CID135884718
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC NameN-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H17FN4O4S/c1-26-15-7-8-17(16(9-15)27-2)28(24,25)23-21-11-13-10-20-22-18(13)12-3-5-14(19)6-4-12/h3-11,23H,1-2H3,(H,20,22)/b21-11+
InChIKeyFJHVAMKBWGNEAP-SRZZPIQSSA-N
XLogP2.55
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,5-dimethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135873349
4-methoxy-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 135567679
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 135958273
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]naphthalene-2-sulfonamide
CID 135873369
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135647628
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 135647632
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 171128217
4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135958282
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135624522
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide (CID 135884718) is N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is FJHVAMKBWGNEAP-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-26-15-7-8-17(16(9-15)27-2)28(24,25)23-21-11-13-10-20-22-18(13)12-3-5-14(19)6-4-12/h3-11,23H,1-2H3,(H,20,22)/b21-11+.
What are the key properties of N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide?
N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 404.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 135884718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).