4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine

C13H13N3O4S — CID 62112298

IUPAC4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine
SMILESCc1c(CS(=O)(=O)c2ccncc2N)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-9-10(3-2-4-12(9)16(17)18)8-21(19,20)13-5-6-15-7-11(13)14/h2-7H,8,14H2,1H3
InChIKeyUJICXMHYNNTJEA-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.85
Rot. Bonds4

About 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine

4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine (PubChem CID 62112298) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine
PubChem CID62112298
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine
SMILESCc1c(CS(=O)(=O)c2ccncc2N)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-9-10(3-2-4-12(9)16(17)18)8-21(19,20)13-5-6-15-7-11(13)14/h2-7H,8,14H2,1H3
InChIKeyUJICXMHYNNTJEA-UHFFFAOYSA-N
XLogP1.85
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.85
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

(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
CID 165461369
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
4-[(3,5-dimethylphenyl)methylsulfonyl]pyridin-3-amine
CID 62112965
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-4-carboxylic acid
CID 81439548
N-(4-methyl-3-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75449066
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine (CID 62112298) is 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine is Cc1c(CS(=O)(=O)c2ccncc2N)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine?
The InChIKey is UJICXMHYNNTJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-10(3-2-4-12(9)16(17)18)8-21(19,20)13-5-6-15-7-11(13)14/h2-7H,8,14H2,1H3.
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine?
4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine has a molecular weight of 307.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine is sourced from PubChem (CID 62112298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).