3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide

C15H18FNO2S — CID 115986816

IUPAC3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCN(C)C(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H18FNO2S/c1-17(8-10-20-2)15(19)13-7-6-12(14(16)11-13)5-3-4-9-18/h6-7,11,18H,4,8-10H2,1-2H3
InChIKeyWNRHEXUIQRHGOE-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.99
Rot. Bonds5

About 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide (PubChem CID 115986816) has the molecular formula C15H18FNO2S and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
PubChem CID115986816
Molecular FormulaC15H18FNO2S
Molecular Weight295.38 g/mol
Exact Mass295.10
IUPAC Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCN(C)C(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H18FNO2S/c1-17(8-10-20-2)15(19)13-7-6-12(14(16)11-13)5-3-4-9-18/h6-7,11,18H,4,8-10H2,1-2H3
InChIKeyWNRHEXUIQRHGOE-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81036224
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)pyridine-3-carboxamide
CID 112663397
N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63228453
4-fluoro-N-methyl-N-(2-methylsulfanylethyl)-3-sulfanylbenzamide
CID 107034188
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112663392
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
3-chloro-4-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112698184
4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid
CID 112555217
3-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112660294

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide (CID 115986816) is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide is CSCCN(C)C(=O)c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is WNRHEXUIQRHGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2S/c1-17(8-10-20-2)15(19)13-7-6-12(14(16)11-13)5-3-4-9-18/h6-7,11,18H,4,8-10H2,1-2H3.
What are the key properties of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 295.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 115986816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).