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

C12H17N3O4S — CID 79867888

IUPAC3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1N
InChIInChI=1S/C12H17N3O4S/c1-9-8-14(7-6-12(9)13)20(18,19)11-4-2-10(3-5-11)15(16)17/h2-5,9,12H,6-8,13H2,1H3
InChIKeyKLWCCBQOPNMWFX-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.95
Rot. Bonds3

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

3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine (PubChem CID 79867888) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
PubChem CID79867888
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1N
InChIInChI=1S/C12H17N3O4S/c1-9-8-14(7-6-12(9)13)20(18,19)11-4-2-10(3-5-11)15(16)17/h2-5,9,12H,6-8,13H2,1H3
InChIKeyKLWCCBQOPNMWFX-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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-(3,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984112
1-(3,4-difluorophenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868603
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
3-methyl-1-[1-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 79880151
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984110
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine (CID 79867888) is 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine is CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1N.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine?
The InChIKey is KLWCCBQOPNMWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-8-14(7-6-12(9)13)20(18,19)11-4-2-10(3-5-11)15(16)17/h2-5,9,12H,6-8,13H2,1H3.
What are the key properties of 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine?
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine has a molecular weight of 299.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine is sourced from PubChem (CID 79867888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).