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

C13H17ClN2O3S — CID 115540234

IUPAC2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(Cl)c1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-2-16(9-6-7-20(18,19)8-9)13(17)10-4-3-5-11(14)12(10)15/h3-5,9H,2,6-8,15H2,1H3
InChIKeyJJHPGLLQLDHGFV-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.57
Rot. Bonds3

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

2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (PubChem CID 115540234) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
PubChem CID115540234
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(Cl)c1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-2-16(9-6-7-20(18,19)8-9)13(17)10-4-3-5-11(14)12(10)15/h3-5,9H,2,6-8,15H2,1H3
InChIKeyJJHPGLLQLDHGFV-UHFFFAOYSA-N
XLogP1.57
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.57
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

2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 110699576
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 110299246
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55314742
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 60716770
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methyl-1H-benzimidazole-4-carboxamide
CID 110701040
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
2-amino-3-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzamide
CID 115540101
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The IUPAC name of 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (CID 115540234) is 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The canonical SMILES for 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is CCN(C(=O)c1cccc(Cl)c1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The InChIKey is JJHPGLLQLDHGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-2-16(9-6-7-20(18,19)8-9)13(17)10-4-3-5-11(14)12(10)15/h3-5,9H,2,6-8,15H2,1H3.
What are the key properties of 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide has a molecular weight of 316.81 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is sourced from PubChem (CID 115540234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).