1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride

C13H20ClN3O4S — CID 119959462

IUPAC1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CCCC(N)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-10(2)13(9)21(19,20)15-5-3-4-11(14)8-15;/h6-7,11H,3-5,8,14H2,1-2H3;1H
InChIKeyQKSAUGXMXFIZJO-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.75
Rot. Bonds3

About 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride

1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (PubChem CID 119959462) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
PubChem CID119959462
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CCCC(N)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-10(2)13(9)21(19,20)15-5-3-4-11(14)8-15;/h6-7,11H,3-5,8,14H2,1-2H3;1H
InChIKeyQKSAUGXMXFIZJO-UHFFFAOYSA-N
XLogP1.75
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.75
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-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959880
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidin-3-amine
CID 120705993
1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959600
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol
CID 136538290
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120705990

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (CID 119959462) is 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CCCC(N)C1.Cl.
What is the InChIKey of 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The InChIKey is QKSAUGXMXFIZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-10(2)13(9)21(19,20)15-5-3-4-11(14)8-15;/h6-7,11H,3-5,8,14H2,1-2H3;1H.
What are the key properties of 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 119959462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).