N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide

C12H15ClN2O3S — CID 104537088

IUPACN-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1cc(NC(=O)C2CCCCS2(=O)=O)cnc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-8-6-9(7-14-11(8)13)15-12(16)10-4-2-3-5-19(10,17)18/h6-7,10H,2-5H2,1H3,(H,15,16)
InChIKeySYSKXZQHTNQQOS-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.95
Rot. Bonds2

About N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide

N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104537088) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104537088
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC NameN-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1cc(NC(=O)C2CCCCS2(=O)=O)cnc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-8-6-9(7-14-11(8)13)15-12(16)10-4-2-3-5-19(10,17)18/h6-7,10H,2-5H2,1H3,(H,15,16)
InChIKeySYSKXZQHTNQQOS-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide (CID 104537088) is N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide is Cc1cc(NC(=O)C2CCCCS2(=O)=O)cnc1Cl.
What is the InChIKey of N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is SYSKXZQHTNQQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-8-6-9(7-14-11(8)13)15-12(16)10-4-2-3-5-19(10,17)18/h6-7,10H,2-5H2,1H3,(H,15,16).
What are the key properties of N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide?
N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 302.78 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104537088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).