2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide

C12H15FN2O3S — CID 43615168

IUPAC2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide
SMILESNc1ccc(F)cc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15FN2O3S/c13-8-1-2-11(14)10(7-8)12(16)15-9-3-5-19(17,18)6-4-9/h1-2,7,9H,3-6,14H2,(H,15,16)
InChIKeyPJZVEEFCEPDEFB-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.71
Rot. Bonds2

About 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide

2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide (PubChem CID 43615168) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide
PubChem CID43615168
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide
SMILESNc1ccc(F)cc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15FN2O3S/c13-8-1-2-11(14)10(7-8)12(16)15-9-3-5-19(17,18)6-4-9/h1-2,7,9H,3-6,14H2,(H,15,16)
InChIKeyPJZVEEFCEPDEFB-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide?
The IUPAC name of 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide (CID 43615168) is 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide is Nc1ccc(F)cc1C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide?
The InChIKey is PJZVEEFCEPDEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-8-1-2-11(14)10(7-8)12(16)15-9-3-5-19(17,18)6-4-9/h1-2,7,9H,3-6,14H2,(H,15,16).
What are the key properties of 2-amino-N-(1,1-dioxothian-4-yl)-5-fluorobenzamide?
2-amino-N-(1,1-dioxothian-4-yl)-5-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-4-yl)-5-fluorobenzamide is sourced from PubChem (CID 43615168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).