N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C15H24ClN3O4S — CID 119990524

IUPACN-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1.Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-3-16-11-13-7-9-17(10-8-13)23(21,22)15-6-4-5-14(12(15)2)18(19)20;/h4-6,13,16H,3,7-11H2,1-2H3;1H
InChIKeyHKGFMLOXIRIWLZ-UHFFFAOYSA-N
MW377.89 g/mol
LogP2.34
Rot. Bonds6

About N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 119990524) has the molecular formula C15H24ClN3O4S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID119990524
Molecular FormulaC15H24ClN3O4S
Molecular Weight377.89 g/mol
Exact Mass377.12
IUPAC NameN-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1.Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-3-16-11-13-7-9-17(10-8-13)23(21,22)15-6-4-5-14(12(15)2)18(19)20;/h4-6,13,16H,3,7-11H2,1-2H3;1H
InChIKeyHKGFMLOXIRIWLZ-UHFFFAOYSA-N
XLogP2.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 52.34
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 N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;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

N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 119990476
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711965
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 119990524) is N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1.Cl.
What is the InChIKey of N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is HKGFMLOXIRIWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S.ClH/c1-3-16-11-13-7-9-17(10-8-13)23(21,22)15-6-4-5-14(12(15)2)18(19)20;/h4-6,13,16H,3,7-11H2,1-2H3;1H.
What are the key properties of N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 377.89 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 119990524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).