2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C13H17ClN2O3S — CID 5040980

IUPAC2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CNc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-16(10-6-7-20(18,19)9-10)13(17)8-15-12-5-3-2-4-11(12)14/h2-5,10,15H,6-9H2,1H3
InChIKeyTWQQSFSYSLNXKS-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.40
Rot. Bonds4

About 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 5040980) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID5040980
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CNc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-16(10-6-7-20(18,19)9-10)13(17)8-15-12-5-3-2-4-11(12)14/h2-5,10,15H,6-9H2,1H3
InChIKeyTWQQSFSYSLNXKS-UHFFFAOYSA-N
XLogP1.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 5040980) is 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CNc1ccccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is TWQQSFSYSLNXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-16(10-6-7-20(18,19)9-10)13(17)8-15-12-5-3-2-4-11(12)14/h2-5,10,15H,6-9H2,1H3.
What are the key properties of 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 316.81 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 5040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).