3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide

C13H15Cl2NO2S — CID 90584301

IUPAC3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
SMILESCOC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCSC1
InChIInChI=1S/C13H15Cl2NO2S/c1-18-13(2-3-19-8-13)7-16-12(17)9-4-10(14)6-11(15)5-9/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyHOLYFCYOBRBEMX-UHFFFAOYSA-N
MW320.24 g/mol
LogP3.25
Rot. Bonds4

About 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide

3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide (PubChem CID 90584301) has the molecular formula C13H15Cl2NO2S and a molecular weight of 320.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
PubChem CID90584301
Molecular FormulaC13H15Cl2NO2S
Molecular Weight320.24 g/mol
Exact Mass319.02
IUPAC Name3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
SMILESCOC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCSC1
InChIInChI=1S/C13H15Cl2NO2S/c1-18-13(2-3-19-8-13)7-16-12(17)9-4-10(14)6-11(15)5-9/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyHOLYFCYOBRBEMX-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584342
N-[(3-methoxythiolan-3-yl)methyl]furan-3-carboxamide
CID 71804880
N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide
CID 90584271
N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
CID 90584286
N-[[(3S)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
2-ethyl-N-[(3-methoxythiolan-3-yl)methyl]butanamide
CID 90584234
2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
N-(2-methoxyethyl)-N'-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584430
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 97414576
2-ethylsulfanyl-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584295
N-[(3-methoxythiolan-3-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 90584326
N-[(3-methoxythiolan-3-yl)methyl]cyclobutanecarboxamide
CID 90584231

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide (CID 90584301) is 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide is COC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCSC1.
What is the InChIKey of 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The InChIKey is HOLYFCYOBRBEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2S/c1-18-13(2-3-19-8-13)7-16-12(17)9-4-10(14)6-11(15)5-9/h4-6H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide has a molecular weight of 320.24 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 90584301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).