3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C12H15ClN2O3S — CID 112575061

IUPAC3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(N)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-15(8-5-6-19(17,18)7-8)12(16)9-3-2-4-10(14)11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyQISVOOXEPSPRRK-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.18
Rot. Bonds2

About 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 112575061) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID112575061
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(N)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-15(8-5-6-19(17,18)7-8)12(16)9-3-2-4-10(14)11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyQISVOOXEPSPRRK-UHFFFAOYSA-N
XLogP1.18
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.18
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-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
CID 115548590
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102704
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
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
5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102706
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 112575061) is 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1cccc(N)c1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is QISVOOXEPSPRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-15(8-5-6-19(17,18)7-8)12(16)9-3-2-4-10(14)11(9)13/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 302.78 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 112575061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).