N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide

C11H13ClN2O3S — CID 113290267

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-7-3-2-4-13-10(7)11(15)14-9-6-18(16,17)5-8(9)12/h2-4,8-9H,5-6H2,1H3,(H,14,15)
InChIKeyCPIXVAYYJHBXKX-UHFFFAOYSA-N
MW288.76 g/mol
LogP0.52
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide (PubChem CID 113290267) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
PubChem CID113290267
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-7-3-2-4-13-10(7)11(15)14-9-6-18(16,17)5-8(9)12/h2-4,8-9H,5-6H2,1H3,(H,14,15)
InChIKeyCPIXVAYYJHBXKX-UHFFFAOYSA-N
XLogP0.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide (CID 113290267) is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide?
The InChIKey is CPIXVAYYJHBXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-7-3-2-4-13-10(7)11(15)14-9-6-18(16,17)5-8(9)12/h2-4,8-9H,5-6H2,1H3,(H,14,15).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide has a molecular weight of 288.76 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 113290267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).