N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide

C13H16FNO3S — CID 81038448

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16FNO3S/c1-9-4-5-12(14)11(7-9)13(16)15-8-10-3-2-6-19(10,17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)
InChIKeySVUXHFJTPBXCDZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.44
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide

N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide (PubChem CID 81038448) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
PubChem CID81038448
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16FNO3S/c1-9-4-5-12(14)11(7-9)13(16)15-8-10-3-2-6-19(10,17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)
InChIKeySVUXHFJTPBXCDZ-UHFFFAOYSA-N
XLogP1.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-aminocyclohexyl)methyl]-2-fluoro-5-methylbenzamide
CID 64929794
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107032927
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
CID 81041559
2-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzamide
CID 62512195
N-[(2-chlorocyclohexyl)methyl]-2-fluoro-5-methylbenzamide
CID 113272633
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
CID 107723405
N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide
CID 62509384
N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide
CID 138035017
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
2-fluoro-5-methyl-N-[(6-methylpiperidin-2-yl)methyl]benzamide
CID 62516361
N-(2-cyclopentylethyl)-2-fluoro-5-methylbenzamide
CID 62509050

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide (CID 81038448) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)NCC2CCCS2(=O)=O)c1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide?
The InChIKey is SVUXHFJTPBXCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-4-5-12(14)11(7-9)13(16)15-8-10-3-2-6-19(10,17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide has a molecular weight of 285.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 81038448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).