3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C12H14Cl2N2O3S — CID 61102704

IUPAC3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cc(N)c(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-16(8-2-3-20(18,19)6-8)12(17)7-4-9(13)11(14)10(15)5-7/h4-5,8H,2-3,6,15H2,1H3
InChIKeyKTANHESOVBKCOZ-UHFFFAOYSA-N
MW337.23 g/mol
LogP1.83
Rot. Bonds2

About 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 61102704) 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-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID61102704
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cc(N)c(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-16(8-2-3-20(18,19)6-8)12(17)7-4-9(13)11(14)10(15)5-7/h4-5,8H,2-3,6,15H2,1H3
InChIKeyKTANHESOVBKCOZ-UHFFFAOYSA-N
XLogP1.83
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methylbenzamide
CID 24679446
3-amino-4,5-dichloro-N-cycloheptyl-N-methylbenzamide
CID 61101939
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 61093211
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propan-2-yloxybenzamide
CID 110762432
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 61102704) is 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1cc(N)c(Cl)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is KTANHESOVBKCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-16(8-2-3-20(18,19)6-8)12(17)7-4-9(13)11(14)10(15)5-7/h4-5,8H,2-3,6,15H2,1H3.
What are the key properties of 3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 337.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 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-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 61102704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).