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

C12H18ClN3O4S — CID 119959764

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC(N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-4-5-11(7-12(9)15(16)17)20(18,19)14-6-2-3-10(13)8-14;/h4-5,7,10H,2-3,6,8,13H2,1H3;1H
InChIKeyHSZSPBBWZTUHKK-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.44
Rot. Bonds3

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

1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (PubChem CID 119959764) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
PubChem CID119959764
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC(N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-4-5-11(7-12(9)15(16)17)20(18,19)14-6-2-3-10(13)8-14;/h4-5,7,10H,2-3,6,8,13H2,1H3;1H
InChIKeyHSZSPBBWZTUHKK-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

3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959880
1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
CID 43096650
1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959462
methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 119959935
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959600

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (CID 119959764) is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is Cc1ccc(S(=O)(=O)N2CCCC(N)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The InChIKey is HSZSPBBWZTUHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-4-5-11(7-12(9)15(16)17)20(18,19)14-6-2-3-10(13)8-14;/h4-5,7,10H,2-3,6,8,13H2,1H3;1H.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-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-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 119959764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).