N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide

C16H15F2NO2S — CID 111451310

IUPACN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC(O)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H15F2NO2S/c1-22-11-7-5-10(6-8-11)16(21)19-9-14(20)15-12(17)3-2-4-13(15)18/h2-8,14,20H,9H2,1H3,(H,19,21)
InChIKeyVDVIOMHVWZAJKW-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.15
Rot. Bonds5

About N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide

N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide (PubChem CID 111451310) has the molecular formula C16H15F2NO2S and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
PubChem CID111451310
Molecular FormulaC16H15F2NO2S
Molecular Weight323.36 g/mol
Exact Mass323.08
IUPAC NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC(O)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H15F2NO2S/c1-22-11-7-5-10(6-8-11)16(21)19-9-14(20)15-12(17)3-2-4-13(15)18/h2-8,14,20H,9H2,1H3,(H,19,21)
InChIKeyVDVIOMHVWZAJKW-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluorobenzamide
CID 111451432
4-cyano-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]benzamide
CID 111451257
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-methylpyridine-3-carboxamide
CID 111478300
N-[2-(2,6-difluorophenyl)ethyl]-4-methylsulfanylbenzamide
CID 78892562
methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
CID 97416840
N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
CID 79214484
1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 95775482
N-(2-amino-2-phenylethyl)-4-methylsulfanylbenzamide
CID 79217340
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 111451534
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-hydroxy-5-methylbenzamide
CID 111451372
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide (CID 111451310) is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCC(O)c2c(F)cccc2F)cc1.
What is the InChIKey of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
The InChIKey is VDVIOMHVWZAJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2S/c1-22-11-7-5-10(6-8-11)16(21)19-9-14(20)15-12(17)3-2-4-13(15)18/h2-8,14,20H,9H2,1H3,(H,19,21).
What are the key properties of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide has a molecular weight of 323.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 111451310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).