2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile

C14H11N3O4S — CID 2726174

IUPAC2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O4S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)22(20,21)11-6-4-3-5-7-11/h3-7H,1-2H3
InChIKeyJLRPBEAXLCQKGS-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.31
Rot. Bonds3

About 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile

2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile (PubChem CID 2726174) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile
PubChem CID2726174
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O4S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)22(20,21)11-6-4-3-5-7-11/h3-7H,1-2H3
InChIKeyJLRPBEAXLCQKGS-UHFFFAOYSA-N
XLogP2.31
TPSA113.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethyl-2-[(4-methylphenyl)sulfonyl]-5-nitronicotinonitrile
CID 2726176
4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile
CID 736358
2-[(4-Chlorophenyl)thio]-4,6-dimethyl-5-nitronicotinonitrile
CID 2726042
4,6-Dimethyl-2-[(4-methylphenyl)thio]-5-nitronicotinonitrile
CID 2726173
2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4,6-dimethyl-5-nitropyridine-3-carbonitrile
CID 334421
6-Methyl-2-(2-nitro-benzylsulfanyl)-nicotinonitrile
CID 803826
4,6-Dimethyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 803824
4,6-Dimethyl-5-nitro-2-(phenylthio)nicotinonitrile
CID 2726170
2-[(4-Bromophenyl)thio]-4,6-dimethyl-5-nitronicotinonitrile
CID 2726172
6-Tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile
CID 67315701
6-(3,5-Difluorobenzylthio)-3-nitropicolinonitrile
CID 68276410
6-[(4-Fluorophenyl)methylsulfanyl]-2-methyl-3-nitropyridine
CID 146301792

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile (CID 2726174) is 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile is Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The InChIKey is JLRPBEAXLCQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)22(20,21)11-6-4-3-5-7-11/h3-7H,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile has a molecular weight of 317.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 2726174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).