3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide

C12H14Cl2N2O3S — CID 63924264

IUPAC3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide
SMILESNc1cc(C(=O)NC2CCCS(=O)(=O)C2)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-4-7(5-10(15)11(9)14)12(17)16-8-2-1-3-20(18,19)6-8/h4-5,8H,1-3,6,15H2,(H,16,17)
InChIKeyAJDMTXIOMQVWTR-UHFFFAOYSA-N
MW337.23 g/mol
LogP1.88
Rot. Bonds2

About 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide

3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide (PubChem CID 63924264) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide
PubChem CID63924264
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide
SMILESNc1cc(C(=O)NC2CCCS(=O)(=O)C2)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-4-7(5-10(15)11(9)14)12(17)16-8-2-1-3-20(18,19)6-8/h4-5,8H,1-3,6,15H2,(H,16,17)
InChIKeyAJDMTXIOMQVWTR-UHFFFAOYSA-N
XLogP1.88
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 51.88
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

3-amino-4,5-dichloro-N-cyclooctylbenzamide
CID 61090105
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide
CID 63924857
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
3-amino-4,5-dichloro-N-(3-methoxycyclobutyl)benzamide
CID 114118479
3-amino-4,5-dichloro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106358612
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
CID 18848405
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834
3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
CID 79773530

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide?
The IUPAC name of 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide (CID 63924264) is 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide.
What is the SMILES notation for 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide?
The canonical SMILES for 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide is Nc1cc(C(=O)NC2CCCS(=O)(=O)C2)cc(Cl)c1Cl.
What is the InChIKey of 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide?
The InChIKey is AJDMTXIOMQVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c13-9-4-7(5-10(15)11(9)14)12(17)16-8-2-1-3-20(18,19)6-8/h4-5,8H,1-3,6,15H2,(H,16,17).
What are the key properties of 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide?
3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide has a molecular weight of 337.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide is sourced from PubChem (CID 63924264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).