N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide

C16H22FNO2S — CID 107033933

IUPACN-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide
SMILESCCC1(CC)CC(NC(=O)c2cc(S)ccc2F)CCO1
InChIInChI=1S/C16H22FNO2S/c1-3-16(4-2)10-11(7-8-20-16)18-15(19)13-9-12(21)5-6-14(13)17/h5-6,9,11,21H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyLZKXYHOUJIJQFV-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.58
Rot. Bonds4

About N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide

N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide (PubChem CID 107033933) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide
PubChem CID107033933
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC NameN-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide
SMILESCCC1(CC)CC(NC(=O)c2cc(S)ccc2F)CCO1
InChIInChI=1S/C16H22FNO2S/c1-3-16(4-2)10-11(7-8-20-16)18-15(19)13-9-12(21)5-6-14(13)17/h5-6,9,11,21H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyLZKXYHOUJIJQFV-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2,2-diethyloxan-4-yl)-3-fluorobenzamide
CID 82765218
2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
CID 107035785
4-bromo-N-(2,2-diethyloxan-4-yl)benzamide
CID 82760145
N-(3-ethylcyclohexyl)-2-fluoro-5-sulfanylbenzamide
CID 107031015
2-bromo-N-(2,2-diethyloxan-4-yl)pyridine-3-carboxamide
CID 103868583
N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide
CID 104629914
5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
CID 83035065
N-(1-ethylpiperidin-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107025232
4-amino-3-chloro-N-(2,2-diethyloxan-4-yl)benzamide
CID 83034731
N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-2,5-difluorobenzamide
CID 99972757
4-amino-N-(2,2-diethyloxan-4-yl)pyridine-2-carboxamide
CID 83040050
3-amino-5-bromo-N-(2,2-diethyloxan-4-yl)benzamide
CID 83034725

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide (CID 107033933) is N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide is CCC1(CC)CC(NC(=O)c2cc(S)ccc2F)CCO1.
What is the InChIKey of N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide?
The InChIKey is LZKXYHOUJIJQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-3-16(4-2)10-11(7-8-20-16)18-15(19)13-9-12(21)5-6-14(13)17/h5-6,9,11,21H,3-4,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide?
N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide has a molecular weight of 311.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107033933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).