4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide

C20H15F2N3O5S — CID 55946421

IUPAC4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H15F2N3O5S/c21-18-10-9-17(11-19(18)22)31(29,30)24-15-5-3-14(4-6-15)20(26)23-12-13-1-7-16(8-2-13)25(27)28/h1-11,24H,12H2,(H,23,26)
InChIKeyPWDUXUNVERNRDM-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.60
Rot. Bonds7

About 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide

4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide (PubChem CID 55946421) has the molecular formula C20H15F2N3O5S and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
PubChem CID55946421
Molecular FormulaC20H15F2N3O5S
Molecular Weight447.42 g/mol
Exact Mass447.07
IUPAC Name4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H15F2N3O5S/c21-18-10-9-17(11-19(18)22)31(29,30)24-15-5-3-14(4-6-15)20(26)23-12-13-1-7-16(8-2-13)25(27)28/h1-11,24H,12H2,(H,23,26)
InChIKeyPWDUXUNVERNRDM-UHFFFAOYSA-N
XLogP3.60
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.60
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

4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 2569077
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2487545
4-[(3,4-difluorophenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 27167990
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 27256677
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(2,4-dichlorophenyl)methyl]-4-[(3,4-difluorophenyl)sulfonylamino]benzamide
CID 4617955
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
4-[(4-fluorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26850932

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide (CID 55946421) is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide is O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide?
The InChIKey is PWDUXUNVERNRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O5S/c21-18-10-9-17(11-19(18)22)31(29,30)24-15-5-3-14(4-6-15)20(26)23-12-13-1-7-16(8-2-13)25(27)28/h1-11,24H,12H2,(H,23,26).
What are the key properties of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide?
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide has a molecular weight of 447.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 55946421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).