N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine

C13H13N3O4S — CID 60502817

IUPACN-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4S/c1-21(19,20)11-6-4-10(5-7-11)9-15-13-12(16(17)18)3-2-8-14-13/h2-8H,9H2,1H3,(H,14,15)
InChIKeyGLBRCSMOQOIJIR-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.01
Rot. Bonds5

About N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine

N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine (PubChem CID 60502817) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
PubChem CID60502817
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4S/c1-21(19,20)11-6-4-10(5-7-11)9-15-13-12(16(17)18)3-2-8-14-13/h2-8H,9H2,1H3,(H,14,15)
InChIKeyGLBRCSMOQOIJIR-UHFFFAOYSA-N
XLogP2.01
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.01
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

3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
CID 32884362
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
N-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 47280586
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine (CID 60502817) is N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine is CS(=O)(=O)c1ccc(CNc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine?
The InChIKey is GLBRCSMOQOIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-21(19,20)11-6-4-10(5-7-11)9-15-13-12(16(17)18)3-2-8-14-13/h2-8H,9H2,1H3,(H,14,15).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine?
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine has a molecular weight of 307.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 60502817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).