2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C13H17FN2O3S2 — CID 43303705

IUPAC2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1ccc(N)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S2/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(15)6-11(12)14/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyHXDJIOJMIBTEIV-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.15
Rot. Bonds4

About 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 43303705) has the molecular formula C13H17FN2O3S2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID43303705
Molecular FormulaC13H17FN2O3S2
Molecular Weight332.42 g/mol
Exact Mass332.07
IUPAC Name2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1ccc(N)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S2/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(15)6-11(12)14/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyHXDJIOJMIBTEIV-UHFFFAOYSA-N
XLogP1.15
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 43303705) is 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1ccc(N)cc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is HXDJIOJMIBTEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S2/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(15)6-11(12)14/h2-3,6,10H,4-5,7-8,15H2,1H3.
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 332.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 43303705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).