4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide

C21H20FN3O3S — CID 7950665

IUPAC4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-15(23-24-18-7-5-17(22)6-8-18)16-3-13-21(14-4-16)29(26,27)25-19-9-11-20(28-2)12-10-19/h3-14,24-25H,1-2H3/b23-15-
InChIKeyXROHHQUYNLYGCN-HAHDFKILSA-N
MW413.47 g/mol
LogP4.47
Rot. Bonds7

About 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide

4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 7950665) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID7950665
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-15(23-24-18-7-5-17(22)6-8-18)16-3-13-21(14-4-16)29(26,27)25-19-9-11-20(28-2)12-10-19/h3-14,24-25H,1-2H3/b23-15-
InChIKeyXROHHQUYNLYGCN-HAHDFKILSA-N
XLogP4.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
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

4-[(Z)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 121473240
N-(4-methoxyphenyl)-4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonamide
CID 9121690
4-methoxy-N-[(E)-1-[4-[4-[(E)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
CID 146304253
ethyl N-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]carbamate
CID 9075807
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea
CID 7934545
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-[(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzamide;sulfuric acid
CID 75409663
4-[(4-fluorophenyl)sulfamoyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
CID 55655448
4-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]benzoate
CID 7761403
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,5-dimethoxybenzamide
CID 1303974
[(Z)-[amino-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]methylidene]amino] acetate
CID 53243732
N-(3-fluorophenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26579550
3-(4-fluorophenyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4276239

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 7950665) is 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is XROHHQUYNLYGCN-HAHDFKILSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-15(23-24-18-7-5-17(22)6-8-18)16-3-13-21(14-4-16)29(26,27)25-19-9-11-20(28-2)12-10-19/h3-14,24-25H,1-2H3/b23-15-.
What are the key properties of 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 413.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 7950665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).