2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine

C13H19FN2O3S — CID 63923493

IUPAC2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(NC2CCCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-2-19-13-7-12(11(15)6-10(13)14)16-9-4-3-5-20(17,18)8-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyFFDOUKBGNGJVBD-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.80
Rot. Bonds4

About 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine

2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine (PubChem CID 63923493) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
PubChem CID63923493
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(NC2CCCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-2-19-13-7-12(11(15)6-10(13)14)16-9-4-3-5-20(17,18)8-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyFFDOUKBGNGJVBD-UHFFFAOYSA-N
XLogP1.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-5-ethoxy-4-fluoroanilino)cyclohexan-1-ol
CID 63592146
2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001346
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593147
4-ethoxy-2-N-(3-ethyl-2-methylcyclopentyl)-5-fluorobenzene-1,2-diamine
CID 64920927
2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 114503017
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
4-ethoxy-5-fluoro-2-N-(2-propylcyclopropyl)benzene-1,2-diamine
CID 114110430
3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide
CID 63924857
1-N-(3-ethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 64748812
4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 63593053
4-ethoxy-5-fluoro-2-N-[(2-methylcyclopentyl)methyl]benzene-1,2-diamine
CID 107416598

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine (CID 63923493) is 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine is CCOc1cc(NC2CCCS(=O)(=O)C2)c(N)cc1F.
What is the InChIKey of 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The InChIKey is FFDOUKBGNGJVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-2-19-13-7-12(11(15)6-10(13)14)16-9-4-3-5-20(17,18)8-9/h6-7,9,16H,2-5,8,15H2,1H3.
What are the key properties of 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine has a molecular weight of 302.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 63923493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).