4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide

C12H13ClFNO3S — CID 94006526

IUPAC4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3S/c13-9-1-2-10(11(14)5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)/t8-/m1/s1
InChIKeyYABIZBLQMAZVDR-MRVPVSSYSA-N
MW305.76 g/mol
LogP1.64
Rot. Bonds3

About 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide

4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide (PubChem CID 94006526) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
PubChem CID94006526
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3S/c13-9-1-2-10(11(14)5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)/t8-/m1/s1
InChIKeyYABIZBLQMAZVDR-MRVPVSSYSA-N
XLogP1.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
CID 94020752
5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94006807
4-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691203
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
4-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]-2-fluorobenzamide
CID 114306984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide (CID 94006526) is 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide is O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is YABIZBLQMAZVDR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c13-9-1-2-10(11(14)5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)/t8-/m1/s1.
What are the key properties of 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide?
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 305.76 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 94006526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).