1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride

C12H18ClN3O4S — CID 119959318

IUPAC1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-3-2-4-11(15(16)17)12(9)20(18,19)14-7-5-10(13)6-8-14;/h2-4,10H,5-8,13H2,1H3;1H
InChIKeyJAOJFHQBRRJTIJ-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.44
Rot. Bonds3

About 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride

1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride (PubChem CID 119959318) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
PubChem CID119959318
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-3-2-4-11(15(16)17)12(9)20(18,19)14-7-5-10(13)6-8-14;/h2-4,10H,5-8,13H2,1H3;1H
InChIKeyJAOJFHQBRRJTIJ-UHFFFAOYSA-N
XLogP1.44
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.44
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

(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-amine
CID 119959190
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 155962571
[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963986
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 47075501

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride (CID 119959318) is 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(N)CC1.Cl.
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The InChIKey is JAOJFHQBRRJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-3-2-4-11(15(16)17)12(9)20(18,19)14-7-5-10(13)6-8-14;/h2-4,10H,5-8,13H2,1H3;1H.
What are the key properties of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119959318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).