N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide

C16H15F2NOS — CID 107028507

IUPACN-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C16H15F2NOS/c1-10-2-3-14(21)9-15(10)16(20)19-5-4-11-6-12(17)8-13(18)7-11/h2-3,6-9,21H,4-5H2,1H3,(H,19,20)
InChIKeyZEDMXGLACVBIAU-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.53
Rot. Bonds4

About N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide

N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107028507) has the molecular formula C16H15F2NOS and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107028507
Molecular FormulaC16H15F2NOS
Molecular Weight307.37 g/mol
Exact Mass307.08
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C16H15F2NOS/c1-10-2-3-14(21)9-15(10)16(20)19-5-4-11-6-12(17)8-13(18)7-11/h2-3,6-9,21H,4-5H2,1H3,(H,19,20)
InChIKeyZEDMXGLACVBIAU-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide
CID 107032871
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-5-methylbenzamide
CID 62615072
N-[2-(3,5-difluorophenyl)ethyl]-3-sulfanylbenzamide
CID 107028509
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107854785
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
2-amino-N-[2-(3,5-difluorophenyl)ethyl]-5-methylbenzamide
CID 62615626
N-[(2-fluorophenyl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107021173
2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
CID 107028207
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
N-[2-(4-aminophenyl)ethyl]-5-fluoro-2-methylbenzamide
CID 63048750
N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107023995

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide (CID 107028507) is N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCCc1cc(F)cc(F)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is ZEDMXGLACVBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NOS/c1-10-2-3-14(21)9-15(10)16(20)19-5-4-11-6-12(17)8-13(18)7-11/h2-3,6-9,21H,4-5H2,1H3,(H,19,20).
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 307.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107028507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).