5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide

C13H15ClFNOS — CID 80599963

IUPAC5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCS1)c1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNOS/c14-9-4-5-12(15)11(7-9)13(17)16-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H,16,17)
InChIKeyVCUMUBLKAUVILV-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.49
Rot. Bonds3

About 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide

5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide (PubChem CID 80599963) has the molecular formula C13H15ClFNOS and a molecular weight of 287.79 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
PubChem CID80599963
Molecular FormulaC13H15ClFNOS
Molecular Weight287.79 g/mol
Exact Mass287.05
IUPAC Name5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCS1)c1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNOS/c14-9-4-5-12(15)11(7-9)13(17)16-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H,16,17)
InChIKeyVCUMUBLKAUVILV-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706
5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide
CID 80583719
2-fluoro-3-methyl-N-(thian-2-ylmethyl)benzamide
CID 81482286
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
2-iodo-N-(thian-2-ylmethyl)benzamide
CID 80600117
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
3,5-difluoro-4-(methylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612937
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80586087
5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-chloro-2-fluorobenzamide
CID 113276186
2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide
CID 107032840

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide (CID 80599963) is 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide is O=C(NCC1CCCCS1)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide?
The InChIKey is VCUMUBLKAUVILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNOS/c14-9-4-5-12(15)11(7-9)13(17)16-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H,16,17).
What are the key properties of 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide?
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide has a molecular weight of 287.79 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide is sourced from PubChem (CID 80599963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).