N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide

C12H11N3O5S — CID 67305769

IUPACN-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C12H11N3O5S/c1-20-10-4-7-12(13-8-10)14-21(18,19)11-5-2-9(3-6-11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyXWYHRMOVAFFFCC-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.80
Rot. Bonds5

About N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide

N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide (PubChem CID 67305769) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
PubChem CID67305769
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC NameN-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C12H11N3O5S/c1-20-10-4-7-12(13-8-10)14-21(18,19)11-5-2-9(3-6-11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyXWYHRMOVAFFFCC-UHFFFAOYSA-N
XLogP1.80
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
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

N-(5-nitro-2-pyridinyl)-4-propylbenzenesulfonamide
CID 18774864
4-(4-nitrophenoxy)-N-pyridin-2-ylbenzenesulfonamide
CID 1378990
N-(5-amino-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 43327268
N-(3-methoxypyrazin-2-yl)-4-nitrobenzenesulfonamide
CID 101043457
N-(5-methyl-1,2-oxazol-3-yl)-4-(4-nitrophenoxy)benzenesulfonamide
CID 2907889
N-(5-methoxy-2-pyridinyl)methanesulfonamide
CID 67233634
N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
CID 122302186
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate
CID 45052589
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide (CID 67305769) is N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc1.
What is the InChIKey of N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide?
The InChIKey is XWYHRMOVAFFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-20-10-4-7-12(13-8-10)14-21(18,19)11-5-2-9(3-6-11)15(16)17/h2-8H,1H3,(H,13,14).
What are the key properties of N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide?
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide has a molecular weight of 309.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 67305769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).