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

C12H15FN2O3S — CID 63924658

IUPAC4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
SMILESNc1ccc(C(=O)NC2CCCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c13-11-6-8(14)3-4-10(11)12(16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyMVGFILDRGQTLFF-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.71
Rot. Bonds2

About 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide

4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide (PubChem CID 63924658) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
PubChem CID63924658
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
SMILESNc1ccc(C(=O)NC2CCCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c13-11-6-8(14)3-4-10(11)12(16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyMVGFILDRGQTLFF-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

5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide
CID 61090998
3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
CID 79773530
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
4-amino-2-fluoro-N-[3-(trifluoromethyl)cyclohexyl]benzamide
CID 107794023
4-amino-2-fluoro-N-pyrrolidin-3-ylbenzamide
CID 174879133
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide?
The IUPAC name of 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide (CID 63924658) is 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide.
What is the SMILES notation for 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide?
The canonical SMILES for 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide is Nc1ccc(C(=O)NC2CCCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide?
The InChIKey is MVGFILDRGQTLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-11-6-8(14)3-4-10(11)12(16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16).
What are the key properties of 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide?
4-amino-N-(1,1-dioxothian-3-yl)-2-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 4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 63924658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).