2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide

C12H15FN2O3S — CID 63917121

IUPAC2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
SMILESNc1c(F)cccc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O3S/c13-10-5-1-4-9(11(10)14)12(16)15-8-3-2-6-19(17,18)7-8/h1,4-5,8H,2-3,6-7,14H2,(H,15,16)
InChIKeyIFFSYMMYVJTEEZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.71
Rot. Bonds2

About 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide

2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide (PubChem CID 63917121) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
PubChem CID63917121
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
SMILESNc1c(F)cccc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O3S/c13-10-5-1-4-9(11(10)14)12(16)15-8-3-2-6-19(17,18)7-8/h1,4-5,8H,2-3,6-7,14H2,(H,15,16)
InChIKeyIFFSYMMYVJTEEZ-UHFFFAOYSA-N
XLogP0.71
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-cyclohexyl-3-fluorobenzamide
CID 55099758
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
CID 79773530
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 104615050
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
N-(1,1-dioxothian-3-yl)-2-(methylamino)pyridine-3-carboxamide
CID 63918472
N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide
CID 103710763
2-amino-3-fluoro-N-(2-methylcyclopentyl)benzamide
CID 63279485
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide?
The IUPAC name of 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide (CID 63917121) is 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide is Nc1c(F)cccc1C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide?
The InChIKey is IFFSYMMYVJTEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-10-5-1-4-9(11(10)14)12(16)15-8-3-2-6-19(17,18)7-8/h1,4-5,8H,2-3,6-7,14H2,(H,15,16).
What are the key properties of 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide?
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide has a molecular weight of 286.33 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide is sourced from PubChem (CID 63917121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).