3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide

C14H20N2O4S — CID 63924857

IUPAC3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC2CCCS(=O)(=O)C2)cc1N
InChIInChI=1S/C14H20N2O4S/c1-2-20-13-6-5-10(8-12(13)15)14(17)16-11-4-3-7-21(18,19)9-11/h5-6,8,11H,2-4,7,9,15H2,1H3,(H,16,17)
InChIKeyDXSXGWKZSSOHNA-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.97
Rot. Bonds4

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

3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide (PubChem CID 63924857) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide
PubChem CID63924857
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC2CCCS(=O)(=O)C2)cc1N
InChIInChI=1S/C14H20N2O4S/c1-2-20-13-6-5-10(8-12(13)15)14(17)16-11-4-3-7-21(18,19)9-11/h5-6,8,11H,2-4,7,9,15H2,1H3,(H,16,17)
InChIKeyDXSXGWKZSSOHNA-UHFFFAOYSA-N
XLogP0.97
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.97
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

3-amino-N-cyclohexyl-4-ethoxybenzamide
CID 28689929
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
3-amino-4-ethoxy-N-(4-hydroxycyclohexyl)benzamide
CID 61089801
3-amino-4-ethoxy-N-(1-ethylpiperidin-3-yl)benzamide
CID 61169768
3-amino-4-ethoxy-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106358670
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
3-amino-4-ethoxy-N-(2-hydroxyethyl)benzamide
CID 61093968
3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide
CID 63924264
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
(3-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
3-amino-4-ethoxy-N-(2-oxopiperidin-3-yl)benzamide
CID 62094346

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide?
The IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide (CID 63924857) is 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide is CCOc1ccc(C(=O)NC2CCCS(=O)(=O)C2)cc1N.
What is the InChIKey of 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide?
The InChIKey is DXSXGWKZSSOHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-13-6-5-10(8-12(13)15)14(17)16-11-4-3-7-21(18,19)9-11/h5-6,8,11H,2-4,7,9,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide?
3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide has a molecular weight of 312.39 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide is sourced from PubChem (CID 63924857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).