N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

C23H21FN2O3S — CID 177497660

IUPACN-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C/CO/N=C/c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O3S/c1-19-8-14-23(15-9-19)30(27,28)26(22-12-10-21(24)11-13-22)16-5-17-29-25-18-20-6-3-2-4-7-20/h2-16,18H,17H2,1H3/b16-5+,25-18+
InChIKeyHLBOKGPIHAADAQ-FCFMWSKQSA-N
MW424.50 g/mol
LogP4.89
Rot. Bonds8

About N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 177497660) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID177497660
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC NameN-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C/CO/N=C/c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O3S/c1-19-8-14-23(15-9-19)30(27,28)26(22-12-10-21(24)11-13-22)16-5-17-29-25-18-20-6-3-2-4-7-20/h2-16,18H,17H2,1H3/b16-5+,25-18+
InChIKeyHLBOKGPIHAADAQ-FCFMWSKQSA-N
XLogP4.89
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
CID 177432918
N-[(E)-3-hydroxyprop-1-enyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 102471634
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 92661473
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6042405
N-[(E)-benzylideneamino]-4-fluoro-N-methylaniline
CID 141421369
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
CID 154709950

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (CID 177497660) is N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(/C=C/CO/N=C/c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is HLBOKGPIHAADAQ-FCFMWSKQSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-19-8-14-23(15-9-19)30(27,28)26(22-12-10-21(24)11-13-22)16-5-17-29-25-18-20-6-3-2-4-7-20/h2-16,18H,17H2,1H3/b16-5+,25-18+.
What are the key properties of N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 177497660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).