[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride

C13H20ClN3O4S — CID 119969391

IUPAC[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-12(16(17)18)6-4-7-13(10)21(19,20)15-8-3-2-5-11(15)9-14;/h4,6-7,11H,2-3,5,8-9,14H2,1H3;1H
InChIKeyXFHXQBWSOIIGTH-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.83
Rot. Bonds4

About [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride

[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride (PubChem CID 119969391) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
PubChem CID119969391
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-12(16(17)18)6-4-7-13(10)21(19,20)15-8-3-2-5-11(15)9-14;/h4,6-7,11H,2-3,5,8-9,14H2,1H3;1H
InChIKeyXFHXQBWSOIIGTH-UHFFFAOYSA-N
XLogP1.83
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.83
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'}

Analyze [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
[(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperidin-2-yl]methanamine
CID 97165430
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988924
2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine
CID 43099297
[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969231
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993347
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride (CID 119969391) is [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCCC1CN.Cl.
What is the InChIKey of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is XFHXQBWSOIIGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-10-12(16(17)18)6-4-7-13(10)21(19,20)15-8-3-2-5-11(15)9-14;/h4,6-7,11H,2-3,5,8-9,14H2,1H3;1H.
What are the key properties of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119969391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).