N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide

C11H13FN2O4S — CID 115627360

IUPACN-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide
SMILESCCS(=O)CCNC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O4S/c1-2-19(18)6-5-13-11(15)8-3-4-10(14(16)17)9(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyUWPZGQKVOGSWHG-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.23
Rot. Bonds6

About N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide

N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide (PubChem CID 115627360) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide
PubChem CID115627360
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC NameN-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide
SMILESCCS(=O)CCNC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O4S/c1-2-19(18)6-5-13-11(15)8-3-4-10(14(16)17)9(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyUWPZGQKVOGSWHG-UHFFFAOYSA-N
XLogP1.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
CID 115700380
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
3-fluoro-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359617
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide
CID 113266704
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
3-fluoro-N-[(3-methylphenyl)methyl]-4-nitrobenzamide
CID 62681809

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide (CID 115627360) is N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide is CCS(=O)CCNC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide?
The InChIKey is UWPZGQKVOGSWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-2-19(18)6-5-13-11(15)8-3-4-10(14(16)17)9(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,13,15).
What are the key properties of N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide?
N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide has a molecular weight of 288.30 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 115627360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).