2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide

C12H15ClN2O3S — CID 99976316

IUPAC2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(N(C(=O)CCl)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H15ClN2O3S/c1-9-3-2-4-11(14-9)15(12(16)7-13)10-5-6-19(17,18)8-10/h2-4,10H,5-8H2,1H3/t10-/m0/s1
InChIKeyYDQIRUUVJADHLM-JTQLQIEISA-N
MW302.78 g/mol
LogP1.15
Rot. Bonds3

About 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide

2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 99976316) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID99976316
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(N(C(=O)CCl)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H15ClN2O3S/c1-9-3-2-4-11(14-9)15(12(16)7-13)10-5-6-19(17,18)8-10/h2-4,10H,5-8H2,1H3/t10-/m0/s1
InChIKeyYDQIRUUVJADHLM-JTQLQIEISA-N
XLogP1.15
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-pyridin-2-ylacetamide
CID 46398621
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide
CID 99976451
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 43817865
2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46398649
N-(1,1-dioxothiolan-3-yl)-2-phenyl-N-pyridin-2-ylacetamide
CID 102566160
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide
CID 90650948
N-(1,1-dioxothiolan-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 102566375
N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565863
6-[(tert-butylamino)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 62282621
N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 7116141
N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide (CID 99976316) is 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide is Cc1cccc(N(C(=O)CCl)[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is YDQIRUUVJADHLM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9-3-2-4-11(14-9)15(12(16)7-13)10-5-6-19(17,18)8-10/h2-4,10H,5-8H2,1H3/t10-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 302.78 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 99976316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).