3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine

C9H12BrN3O4S — CID 79534255

IUPAC3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
SMILESCC(CS(C)(=O)=O)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O4S/c1-6(5-18(2,16)17)12-9-8(10)3-7(4-11-9)13(14)15/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyUQLIFAWHIBPNJU-UHFFFAOYSA-N
MW338.18 g/mol
LogP1.60
Rot. Bonds5

About 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine

3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine (PubChem CID 79534255) has the molecular formula C9H12BrN3O4S and a molecular weight of 338.18 g/mol. Its IUPAC name is 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
PubChem CID79534255
Molecular FormulaC9H12BrN3O4S
Molecular Weight338.18 g/mol
Exact Mass336.97
IUPAC Name3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
SMILESCC(CS(C)(=O)=O)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O4S/c1-6(5-18(2,16)17)12-9-8(10)3-7(4-11-9)13(14)15/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyUQLIFAWHIBPNJU-UHFFFAOYSA-N
XLogP1.60
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 51.60
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-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 79535149

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine (CID 79534255) is 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine is CC(CS(C)(=O)=O)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine?
The InChIKey is UQLIFAWHIBPNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O4S/c1-6(5-18(2,16)17)12-9-8(10)3-7(4-11-9)13(14)15/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine?
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine has a molecular weight of 338.18 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 79534255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).