4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide

C11H14FNO2S2 — CID 107035456

IUPAC4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide
SMILESCC(CNC(=O)c1ccc(F)c(S)c1)S(C)=O
InChIInChI=1S/C11H14FNO2S2/c1-7(17(2)15)6-13-11(14)8-3-4-9(12)10(16)5-8/h3-5,7,16H,6H2,1-2H3,(H,13,14)
InChIKeyYTOZGSFVGKAIEE-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.61
Rot. Bonds4

About 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide

4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide (PubChem CID 107035456) has the molecular formula C11H14FNO2S2 and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide
PubChem CID107035456
Molecular FormulaC11H14FNO2S2
Molecular Weight275.37 g/mol
Exact Mass275.04
IUPAC Name4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide
SMILESCC(CNC(=O)c1ccc(F)c(S)c1)S(C)=O
InChIInChI=1S/C11H14FNO2S2/c1-7(17(2)15)6-13-11(14)8-3-4-9(12)10(16)5-8/h3-5,7,16H,6H2,1-2H3,(H,13,14)
InChIKeyYTOZGSFVGKAIEE-UHFFFAOYSA-N
XLogP1.61
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.61
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-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371
4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
CID 107029570
N-(2-methylsulfinylpropyl)-1H-indole-6-carboxamide
CID 113336626
4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide
CID 114009456
3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
CID 103846983
4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
CID 107035469
2-fluoro-4-methoxy-N-(2-methylsulfinylpropyl)benzamide
CID 103846823
3,4-difluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325194
3,4-difluoro-N-[(2R)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325195
4-fluoro-3-sulfanyl-N-(3,3,3-trifluoropropyl)benzamide
CID 107029487
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
N-[2-(diethylamino)ethyl]-4-fluoro-3-sulfanylbenzamide
CID 107019684

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide (CID 107035456) is 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide is CC(CNC(=O)c1ccc(F)c(S)c1)S(C)=O.
What is the InChIKey of 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide?
The InChIKey is YTOZGSFVGKAIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S2/c1-7(17(2)15)6-13-11(14)8-3-4-9(12)10(16)5-8/h3-5,7,16H,6H2,1-2H3,(H,13,14).
What are the key properties of 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide?
4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide has a molecular weight of 275.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide is sourced from PubChem (CID 107035456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).