2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide

C13H10ClN5O2S — CID 158201741

IUPAC2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ncccc1C#N.N#Cc1cccnc1Cl
InChIInChI=1S/C7H7N3O2S.C6H3ClN2/c1-13(11,12)10-7-6(5-8)3-2-4-9-7;7-6-5(4-8)2-1-3-9-6/h2-4H,1H3,(H,9,10);1-3H
InChIKeyGBAFTZYTLJCQHL-UHFFFAOYSA-N
MW335.78 g/mol
LogP1.93
Rot. Bonds2

About 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide

2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide (PubChem CID 158201741) has the molecular formula C13H10ClN5O2S and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide.

Molecular Properties

Compound Name2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide
PubChem CID158201741
Molecular FormulaC13H10ClN5O2S
Molecular Weight335.78 g/mol
Exact Mass335.02
IUPAC Name2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ncccc1C#N.N#Cc1cccnc1Cl
InChIInChI=1S/C7H7N3O2S.C6H3ClN2/c1-13(11,12)10-7-6(5-8)3-2-4-9-7;7-6-5(4-8)2-1-3-9-6/h2-4H,1H3,(H,9,10);1-3H
InChIKeyGBAFTZYTLJCQHL-UHFFFAOYSA-N
XLogP1.93
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide?
The IUPAC name of 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide (CID 158201741) is 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide.
What is the SMILES notation for 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide?
The canonical SMILES for 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide is CS(=O)(=O)Nc1ncccc1C#N.N#Cc1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide?
The InChIKey is GBAFTZYTLJCQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S.C6H3ClN2/c1-13(11,12)10-7-6(5-8)3-2-4-9-7;7-6-5(4-8)2-1-3-9-6/h2-4H,1H3,(H,9,10);1-3H.
What are the key properties of 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide?
2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide has a molecular weight of 335.78 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide is sourced from PubChem (CID 158201741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).