N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide

C12H11N3O4S — CID 776892

IUPACN-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O4S/c1-9-3-2-4-12(13-9)14-20(18,19)11-7-5-10(6-8-11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyGPWKTNXKKSBWRP-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.10
Rot. Bonds4

About N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide

N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide (PubChem CID 776892) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide
PubChem CID776892
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC NameN-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O4S/c1-9-3-2-4-12(13-9)14-20(18,19)11-7-5-10(6-8-11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyGPWKTNXKKSBWRP-UHFFFAOYSA-N
XLogP2.10
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide (CID 776892) is N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide?
The InChIKey is GPWKTNXKKSBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-9-3-2-4-12(13-9)14-20(18,19)11-7-5-10(6-8-11)15(16)17/h2-8H,1H3,(H,13,14).
What are the key properties of N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide?
N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide has a molecular weight of 293.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 776892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).