5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide

C12H13ClFNOS2 — CID 115684594

IUPAC5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
SMILESO=C(NCC1CSCCS1)c1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNOS2/c13-8-1-2-11(14)10(5-8)12(16)15-6-9-7-17-3-4-18-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyMPMUQIGRVYSHLZ-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.06
Rot. Bonds3

About 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide

5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide (PubChem CID 115684594) has the molecular formula C12H13ClFNOS2 and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
PubChem CID115684594
Molecular FormulaC12H13ClFNOS2
Molecular Weight305.83 g/mol
Exact Mass305.01
IUPAC Name5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
SMILESO=C(NCC1CSCCS1)c1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNOS2/c13-8-1-2-11(14)10(5-8)12(16)15-6-9-7-17-3-4-18-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyMPMUQIGRVYSHLZ-UHFFFAOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
CID 115686974
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706
5-chloro-2-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 66004553
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797
5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide
CID 103747300
N-(1,4-dithian-2-ylmethyl)-3-fluoro-2-(propylamino)pyridine-4-carboxamide
CID 105387471
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429338

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide?
The IUPAC name of 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide (CID 115684594) is 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide?
The canonical SMILES for 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide is O=C(NCC1CSCCS1)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide?
The InChIKey is MPMUQIGRVYSHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNOS2/c13-8-1-2-11(14)10(5-8)12(16)15-6-9-7-17-3-4-18-9/h1-2,5,9H,3-4,6-7H2,(H,15,16).
What are the key properties of 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide?
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide has a molecular weight of 305.83 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide is sourced from PubChem (CID 115684594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).