N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide

C12H15ClN2O3S — CID 115338894

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC2CS(=O)(=O)CC2Cl)c(C)n1
InChIInChI=1S/C12H15ClN2O3S/c1-7-3-4-9(8(2)14-7)12(16)15-11-6-19(17,18)5-10(11)13/h3-4,10-11H,5-6H2,1-2H3,(H,15,16)
InChIKeySMZBIWQAKDTLCY-UHFFFAOYSA-N
MW302.78 g/mol
LogP0.83
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide (PubChem CID 115338894) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide
PubChem CID115338894
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC2CS(=O)(=O)CC2Cl)c(C)n1
InChIInChI=1S/C12H15ClN2O3S/c1-7-3-4-9(8(2)14-7)12(16)15-11-6-19(17,18)5-10(11)13/h3-4,10-11H,5-6H2,1-2H3,(H,15,16)
InChIKeySMZBIWQAKDTLCY-UHFFFAOYSA-N
XLogP0.83
TPSA76.13 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 ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 113290240
2,4-dichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]benzamide
CID 7300612
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
CID 113290281
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
CID 113290267
N-[2-(hydroxymethyl)cyclopentyl]-2,6-dimethylpyridine-3-carboxamide
CID 103751569
N-(4-hydroxycyclohexyl)-2,6-dimethylpyridine-3-carboxamide
CID 60924495
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 78910699
N-[2-(bromomethyl)cyclopentyl]-2,6-dimethylpyridine-3-carboxamide
CID 114179479
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106893127
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide
CID 115338844
2,6-dimethyl-N-[(3R,4R)-4-morpholin-4-yloxolan-3-yl]pyridine-3-carboxamide
CID 122571640

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide (CID 115338894) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide is Cc1ccc(C(=O)NC2CS(=O)(=O)CC2Cl)c(C)n1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide?
The InChIKey is SMZBIWQAKDTLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-7-3-4-9(8(2)14-7)12(16)15-11-6-19(17,18)5-10(11)13/h3-4,10-11H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 302.78 g/mol, XLogP of 0.83, 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)-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 115338894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).