N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide

C12H11N3O4S — CID 3997693

IUPACN-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H11N3O4S/c1-9-5-6-13-12(7-9)14-20(18,19)11-4-2-3-10(8-11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyLYNOUFMNFAQQOH-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.10
Rot. Bonds4

About N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide

N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide (PubChem CID 3997693) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
PubChem CID3997693
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC NameN-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H11N3O4S/c1-9-5-6-13-12(7-9)14-20(18,19)11-4-2-3-10(8-11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyLYNOUFMNFAQQOH-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-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide (CID 3997693) is N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide is Cc1ccnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
The InChIKey is LYNOUFMNFAQQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-9-5-6-13-12(7-9)14-20(18,19)11-4-2-3-10(8-11)15(16)17/h2-8H,1H3,(H,13,14).
What are the key properties of N-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
N-(4-methyl-2-pyridinyl)-3-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-(4-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3997693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).