N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide

C14H11FN2O5S — CID 26114846

IUPACN-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O5S/c1-23(21,22)13-7-6-9(8-12(13)17(19)20)14(18)16-11-5-3-2-4-10(11)15/h2-8H,1H3,(H,16,18)
InChIKeyYBJBPXNHVDBNST-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.39
Rot. Bonds4

About N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide

N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 26114846) has the molecular formula C14H11FN2O5S and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
PubChem CID26114846
Molecular FormulaC14H11FN2O5S
Molecular Weight338.32 g/mol
Exact Mass338.04
IUPAC NameN-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O5S/c1-23(21,22)13-7-6-9(8-12(13)17(19)20)14(18)16-11-5-3-2-4-10(11)15/h2-8H,1H3,(H,16,18)
InChIKeyYBJBPXNHVDBNST-UHFFFAOYSA-N
XLogP2.39
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide (CID 26114846) is N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is YBJBPXNHVDBNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5S/c1-23(21,22)13-7-6-9(8-12(13)17(19)20)14(18)16-11-5-3-2-4-10(11)15/h2-8H,1H3,(H,16,18).
What are the key properties of N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide?
N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 26114846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).