4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide

C19H19F2NO3S — CID 55580358

IUPAC4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(SC(F)F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19F2NO3S/c1-12(14-5-8-16-17(11-14)25-10-2-9-24-16)22-18(23)13-3-6-15(7-4-13)26-19(20)21/h3-8,11-12,19H,2,9-10H2,1H3,(H,22,23)
InChIKeyKLCZTCBAABJFLC-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.65
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide

4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide (PubChem CID 55580358) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
PubChem CID55580358
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(SC(F)F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19F2NO3S/c1-12(14-5-8-16-17(11-14)25-10-2-9-24-16)22-18(23)13-3-6-15(7-4-13)26-19(20)21/h3-8,11-12,19H,2,9-10H2,1H3,(H,22,23)
InChIKeyKLCZTCBAABJFLC-UHFFFAOYSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
CID 56545585
4-(difluoromethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 24617681
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55579728
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 39496191
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-prop-2-enoxybenzamide
CID 133230488

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide (CID 55580358) is 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide is CC(NC(=O)c1ccc(SC(F)F)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The InChIKey is KLCZTCBAABJFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-12(14-5-8-16-17(11-14)25-10-2-9-24-16)22-18(23)13-3-6-15(7-4-13)26-19(20)21/h3-8,11-12,19H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide has a molecular weight of 379.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide is sourced from PubChem (CID 55580358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).