5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide

C12H13ClFNO2S — CID 113347776

IUPAC5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNO2S/c13-8-1-2-11(14)10(7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyBGFHZWAJUGLSLS-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.12
Rot. Bonds2

About 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide

5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide (PubChem CID 113347776) has the molecular formula C12H13ClFNO2S and a molecular weight of 289.76 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide
PubChem CID113347776
Molecular FormulaC12H13ClFNO2S
Molecular Weight289.76 g/mol
Exact Mass289.03
IUPAC Name5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNO2S/c13-8-1-2-11(14)10(7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyBGFHZWAJUGLSLS-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347766
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204
5-chloro-2-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
CID 103966065
5-chloro-2-fluoro-N-(3-methoxycyclopentyl)benzamide
CID 103082452
4-fluoro-N-(1-oxothian-4-yl)benzamide
CID 115886679
4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide
CID 104580801
2-fluoro-6-hydroxy-N-(1-oxothian-4-yl)benzamide
CID 104920582
2-chloro-N-(1-oxothian-4-yl)-5-sulfamoylbenzamide
CID 104599733
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide (CID 113347776) is 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide is O=C(NC1CCS(=O)CC1)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide?
The InChIKey is BGFHZWAJUGLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2S/c13-8-1-2-11(14)10(7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16).
What are the key properties of 5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide?
5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide has a molecular weight of 289.76 g/mol, XLogP of 2.12, 2 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-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 113347776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).