3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide

C13H15F2NO2S2 — CID 124609151

IUPAC3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CSCCS1)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO2S2/c14-13(15)18-10-3-1-2-9(6-10)12(17)16-7-11-8-19-4-5-20-11/h1-3,6,11,13H,4-5,7-8H2,(H,16,17)/t11-/m0/s1
InChIKeyFAKBPFKFIQWHME-NSHDSACASA-N
MW319.40 g/mol
LogP2.87
Rot. Bonds5

About 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide

3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide (PubChem CID 124609151) has the molecular formula C13H15F2NO2S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide
PubChem CID124609151
Molecular FormulaC13H15F2NO2S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CSCCS1)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO2S2/c14-13(15)18-10-3-1-2-9(6-10)12(17)16-7-11-8-19-4-5-20-11/h1-3,6,11,13H,4-5,7-8H2,(H,16,17)/t11-/m0/s1
InChIKeyFAKBPFKFIQWHME-NSHDSACASA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(difluoromethoxy)-N-(1,4-dithian-2-ylmethyl)benzamide
CID 122150276
N-[(2-bromocyclopentyl)methyl]-3-(difluoromethoxy)benzamide
CID 114313814
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-(difluoromethoxy)benzamide
CID 24667103
3-(difluoromethoxy)-N-[(3-methylpiperidin-4-yl)methyl]benzamide
CID 114700030
3-(difluoromethoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 2675191
3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
CID 103264357
N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
N-(3,3-difluoro-2-hydroxypropyl)-3-(difluoromethoxy)benzamide
CID 103769717
N-[3-(cyclopropylamino)propyl]-3-(difluoromethoxy)benzamide
CID 43596336
3-(difluoromethoxy)-N-(2,3-dihydroxypropyl)benzamide
CID 66175780
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229
3-(difluoromethoxy)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120652569

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide (CID 124609151) is 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide is O=C(NC[C@H]1CSCCS1)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide?
The InChIKey is FAKBPFKFIQWHME-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F2NO2S2/c14-13(15)18-10-3-1-2-9(6-10)12(17)16-7-11-8-19-4-5-20-11/h1-3,6,11,13H,4-5,7-8H2,(H,16,17)/t11-/m0/s1.
What are the key properties of 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide?
3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide has a molecular weight of 319.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide is sourced from PubChem (CID 124609151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).