N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

C20H16FN3O6S — CID 16961069

IUPACN-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1F
InChIInChI=1S/C20H16FN3O6S/c1-12-2-5-15(10-17(12)21)22-20(26)13-3-6-14(7-4-13)23-31(29,30)16-8-9-19(25)18(11-16)24(27)28/h2-11,23,25H,1H3,(H,22,26)
InChIKeyPIKGOZSAHZKMLP-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.80
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 16961069) has the molecular formula C20H16FN3O6S and a molecular weight of 445.43 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
PubChem CID16961069
Molecular FormulaC20H16FN3O6S
Molecular Weight445.43 g/mol
Exact Mass445.07
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1F
InChIInChI=1S/C20H16FN3O6S/c1-12-2-5-15(10-17(12)21)22-20(26)13-3-6-14(7-4-13)23-31(29,30)16-8-9-19(25)18(11-16)24(27)28/h2-11,23,25H,1H3,(H,22,26)
InChIKeyPIKGOZSAHZKMLP-UHFFFAOYSA-N
XLogP3.80
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-sulfamoylphenyl)-4-nitrobenzamide
CID 4280205
N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,4-difluorobenzamide
CID 4129647
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-(morpholin-4-yl)-3-nitrobenzamide
CID 5072235
N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 24979676
N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,4-difluorobenzamide
CID 3666144
N-(2-hydroxyphenyl)-3-[(2-hydroxyphenyl)sulfamoyl]benzamide
CID 1099210
N-{5-[(diethylamino)sulfonyl]-2-methoxyphenyl}-4-nitrobenzamide
CID 2793006
2-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-piperidinosulfonyl-phenyl)benzamide;hydrochloride
CID 3654822
4-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-hydroxyphenyl)benzamide
CID 17478361
4-fluoro-N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 24818382
4-fluoro-N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 24819739
3-[(4-fluoroanilino)sulfonyl]-N-(2-hydroxyphenyl)benzamide
CID 992247

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (CID 16961069) is N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is PIKGOZSAHZKMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O6S/c1-12-2-5-15(10-17(12)21)22-20(26)13-3-6-14(7-4-13)23-31(29,30)16-8-9-19(25)18(11-16)24(27)28/h2-11,23,25H,1H3,(H,22,26).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 445.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 16961069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).