N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide

C20H14F3N3O5S — CID 55792329

IUPACN-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14F3N3O5S/c1-11-17(22)8-12(9-19(11)26(28)29)20(27)24-13-2-4-14(5-3-13)25-32(30,31)15-6-7-16(21)18(23)10-15/h2-10,25H,1H3,(H,24,27)
InChIKeyAWXSDMDMGHZFOQ-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.37
Rot. Bonds6

About N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide

N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide (PubChem CID 55792329) has the molecular formula C20H14F3N3O5S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
PubChem CID55792329
Molecular FormulaC20H14F3N3O5S
Molecular Weight465.41 g/mol
Exact Mass465.06
IUPAC NameN-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14F3N3O5S/c1-11-17(22)8-12(9-19(11)26(28)29)20(27)24-13-2-4-14(5-3-13)25-32(30,31)15-6-7-16(21)18(23)10-15/h2-10,25H,1H3,(H,24,27)
InChIKeyAWXSDMDMGHZFOQ-UHFFFAOYSA-N
XLogP4.37
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
N-(4-bromophenyl)-4-[(3,4-difluorophenyl)sulfonylamino]benzamide
CID 2374061
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-4-(dimethylsulfamoyl)benzamide
CID 24636547
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 24636561
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
N-(3-bromophenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 46487800
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 42053342
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2,5-difluorobenzamide
CID 55376849
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-fluorobenzamide
CID 55349327

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide (CID 55792329) is N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide is Cc1c(F)cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The InChIKey is AWXSDMDMGHZFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O5S/c1-11-17(22)8-12(9-19(11)26(28)29)20(27)24-13-2-4-14(5-3-13)25-32(30,31)15-6-7-16(21)18(23)10-15/h2-10,25H,1H3,(H,24,27).
What are the key properties of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide has a molecular weight of 465.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 55792329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).