N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine

C12H11N3O4S — CID 118027362

IUPACN-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4S/c1-20(18,19)10-4-2-9(3-5-10)14-11-6-7-13-8-12(11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyVIXLZDKYAJUIFS-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.14
Rot. Bonds4

About N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine

N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine (PubChem CID 118027362) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
PubChem CID118027362
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC NameN-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4S/c1-20(18,19)10-4-2-9(3-5-10)14-11-6-7-13-8-12(11)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyVIXLZDKYAJUIFS-UHFFFAOYSA-N
XLogP2.14
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.14
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

1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
CID 19791282
N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 141150200
[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
CID 67910376
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
CID 150736325
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
N-(2-nitrophenyl)pyridin-4-amine
CID 2784609
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 161454492
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 90117018
N-(3-nitro-4-pyridinyl)formamide
CID 174895660
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
N-(2-fluoro-4-iodophenyl)-3-nitropyridin-4-amine
CID 69022484

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine (CID 118027362) is N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine is CS(=O)(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine?
The InChIKey is VIXLZDKYAJUIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-20(18,19)10-4-2-9(3-5-10)14-11-6-7-13-8-12(11)15(16)17/h2-8H,1H3,(H,13,14).
What are the key properties of N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine?
N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine has a molecular weight of 293.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine is sourced from PubChem (CID 118027362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).