2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

C13H17F2NO2S2 — CID 103800613

IUPAC2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1ccccc1SC(F)F
InChIInChI=1S/C13H17F2NO2S2/c14-13(15)20-11-5-2-1-4-10(11)12(18)16-6-9-19-8-3-7-17/h1-2,4-5,13,17H,3,6-9H2,(H,16,18)
InChIKeyLTYOQYUFBDNRBP-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.85
Rot. Bonds9

About 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (PubChem CID 103800613) has the molecular formula C13H17F2NO2S2 and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
PubChem CID103800613
Molecular FormulaC13H17F2NO2S2
Molecular Weight321.41 g/mol
Exact Mass321.07
IUPAC Name2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1ccccc1SC(F)F
InChIInChI=1S/C13H17F2NO2S2/c14-13(15)20-11-5-2-1-4-10(11)12(18)16-6-9-19-8-3-7-17/h1-2,4-5,13,17H,3,6-9H2,(H,16,18)
InChIKeyLTYOQYUFBDNRBP-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]naphthalene-1-carboxamide
CID 103767307
N-(2-aminoethyl)-2-(difluoromethylsulfanyl)benzamide;hydrochloride
CID 119382897
6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
CID 43091720
2-ethoxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767466
N-(2,2-difluoro-3-hydroxypropyl)-2-(difluoromethylsulfanyl)benzamide
CID 104857627
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
CID 106308543
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoate
CID 60718055
N-(2-bromoprop-2-enyl)-2-(difluoromethylsulfanyl)benzamide
CID 115594443
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 103767277
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
CID 113264618

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (CID 103800613) is 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is O=C(NCCSCCCO)c1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The InChIKey is LTYOQYUFBDNRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S2/c14-13(15)20-11-5-2-1-4-10(11)12(18)16-6-9-19-8-3-7-17/h1-2,4-5,13,17H,3,6-9H2,(H,16,18).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide has a molecular weight of 321.41 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 103800613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).