3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide

C14H10F2N2O5S — CID 55757836

IUPAC3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10F2N2O5S/c15-12-6-3-10(7-13(12)16)14(19)17-24(22,23)8-9-1-4-11(5-2-9)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyBXYMAKZQRLCLJD-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.13
Rot. Bonds5

About 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide

3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide (PubChem CID 55757836) has the molecular formula C14H10F2N2O5S and a molecular weight of 356.31 g/mol. Its IUPAC name is 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide
PubChem CID55757836
Molecular FormulaC14H10F2N2O5S
Molecular Weight356.31 g/mol
Exact Mass356.03
IUPAC Name3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10F2N2O5S/c15-12-6-3-10(7-13(12)16)14(19)17-24(22,23)8-9-1-4-11(5-2-9)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyBXYMAKZQRLCLJD-UHFFFAOYSA-N
XLogP2.13
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
CID 55823846
N-[(4-nitrophenyl)methylsulfonyl]thiophene-2-carboxamide
CID 86997903
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide
CID 78895599
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946421
2,2-dichloro-N-[(4-nitrophenyl)methylsulfonyl]cyclopropane-1-carboxamide
CID 78895563
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
CID 60526441
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357
N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide
CID 67494921
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide (CID 55757836) is 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide is O=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide?
The InChIKey is BXYMAKZQRLCLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O5S/c15-12-6-3-10(7-13(12)16)14(19)17-24(22,23)8-9-1-4-11(5-2-9)18(20)21/h1-7H,8H2,(H,17,19).
What are the key properties of 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide?
3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide has a molecular weight of 356.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide is sourced from PubChem (CID 55757836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).