1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine

C12H17N3O4S — CID 43096650

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-9-5-6-10(8-11(9)15(16)17)20(18,19)14-7-3-2-4-12(14)13/h5-6,8,12H,2-4,7,13H2,1H3
InChIKeyIZCHFYRZTSBUNK-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.36
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine

1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine (PubChem CID 43096650) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
PubChem CID43096650
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-9-5-6-10(8-11(9)15(16)17)20(18,19)14-7-3-2-4-12(14)13/h5-6,8,12H,2-4,7,13H2,1H3
InChIKeyIZCHFYRZTSBUNK-UHFFFAOYSA-N
XLogP1.36
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole
CID 97071061
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40882604
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-2-amine
CID 14786920
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine
CID 106606149
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine (CID 43096650) is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine is Cc1ccc(S(=O)(=O)N2CCCCC2N)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine?
The InChIKey is IZCHFYRZTSBUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-5-6-10(8-11(9)15(16)17)20(18,19)14-7-3-2-4-12(14)13/h5-6,8,12H,2-4,7,13H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine?
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine has a molecular weight of 299.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine is sourced from PubChem (CID 43096650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).