1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide

C12H11N4O7S+ — CID 139216729

IUPAC1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
SMILESCOc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H11N4O7S/c1-23-11-4-5-14(7-12(11)24(13,21)22)9-3-2-8(15(17)18)6-10(9)16(19)20/h2-7H,1H3,(H2,13,21,22)/q+1
InChIKeyDKYPJCQIICXDBU-UHFFFAOYSA-N
MW355.31 g/mol
LogP0.44
Rot. Bonds5

About 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide

1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide (PubChem CID 139216729) has the molecular formula C12H11N4O7S+ and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
PubChem CID139216729
Molecular FormulaC12H11N4O7S+
Molecular Weight355.31 g/mol
Exact Mass355.03
IUPAC Name1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
SMILESCOc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H11N4O7S/c1-23-11-4-5-14(7-12(11)24(13,21)22)9-3-2-8(15(17)18)6-10(9)16(19)20/h2-7H,1H3,(H2,13,21,22)/q+1
InChIKeyDKYPJCQIICXDBU-UHFFFAOYSA-N
XLogP0.44
TPSA159.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 175211045
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
CID 144970218
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
ethane;2-methoxy-4-nitrophenol
CID 91188946
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide?
The IUPAC name of 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide (CID 139216729) is 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide?
The canonical SMILES for 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide is COc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide?
The InChIKey is DKYPJCQIICXDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N4O7S/c1-23-11-4-5-14(7-12(11)24(13,21)22)9-3-2-8(15(17)18)6-10(9)16(19)20/h2-7H,1H3,(H2,13,21,22)/q+1.
What are the key properties of 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide?
1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide has a molecular weight of 355.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 139216729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).