4-fluoro-N-methylidene-3-methylsulfonylbenzamide

C9H8FNO3S — CID 151247132

IUPAC4-fluoro-N-methylidene-3-methylsulfonylbenzamide
SMILESC=NC(=O)c1ccc(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H8FNO3S/c1-11-9(12)6-3-4-7(10)8(5-6)15(2,13)14/h3-5H,1H2,2H3
InChIKeyNRNQLMKCYOCVCH-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.07
Rot. Bonds2

About 4-fluoro-N-methylidene-3-methylsulfonylbenzamide

4-fluoro-N-methylidene-3-methylsulfonylbenzamide (PubChem CID 151247132) has the molecular formula C9H8FNO3S and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-fluoro-N-methylidene-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-methylidene-3-methylsulfonylbenzamide
PubChem CID151247132
Molecular FormulaC9H8FNO3S
Molecular Weight229.23 g/mol
Exact Mass229.02
IUPAC Name4-fluoro-N-methylidene-3-methylsulfonylbenzamide
SMILESC=NC(=O)c1ccc(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H8FNO3S/c1-11-9(12)6-3-4-7(10)8(5-6)15(2,13)14/h3-5H,1H2,2H3
InChIKeyNRNQLMKCYOCVCH-UHFFFAOYSA-N
XLogP1.07
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide
CID 141017761
4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide
CID 67813185
(4-fluoro-3-methylsulfonylphenyl)boronic acid
CID 121229084
(NE)-N-[(4-fluoro-3-methylsulfonylphenyl)methylidene]hydroxylamine
CID 71615683
1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one
CID 174317957
4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid
CID 161199117
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
3-chloro-N-methylidene-5-methylsulfonylbenzamide
CID 166817136
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
3-fluoro-N'-hydroxy-4-methylsulfonylbenzenecarboximidamide
CID 123200565

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methylidene-3-methylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-methylidene-3-methylsulfonylbenzamide (CID 151247132) is 4-fluoro-N-methylidene-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-methylidene-3-methylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-methylidene-3-methylsulfonylbenzamide is C=NC(=O)c1ccc(F)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-fluoro-N-methylidene-3-methylsulfonylbenzamide?
The InChIKey is NRNQLMKCYOCVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3S/c1-11-9(12)6-3-4-7(10)8(5-6)15(2,13)14/h3-5H,1H2,2H3.
What are the key properties of 4-fluoro-N-methylidene-3-methylsulfonylbenzamide?
4-fluoro-N-methylidene-3-methylsulfonylbenzamide has a molecular weight of 229.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methylidene-3-methylsulfonylbenzamide is sourced from PubChem (CID 151247132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).