3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C17H29ClN2O3S — CID 119992733

IUPAC3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(OCCCN)CC2)c(C)c1.Cl
InChIInChI=1S/C17H28N2O3S.ClH/c1-13-11-14(2)17(15(3)12-13)23(20,21)19-8-5-16(6-9-19)22-10-4-7-18;/h11-12,16H,4-10,18H2,1-3H3;1H
InChIKeyJSTDZNKBIJXFCL-UHFFFAOYSA-N
MW376.95 g/mol
LogP2.55
Rot. Bonds6

About 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992733) has the molecular formula C17H29ClN2O3S and a molecular weight of 376.95 g/mol. Its IUPAC name is 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992733
Molecular FormulaC17H29ClN2O3S
Molecular Weight376.95 g/mol
Exact Mass376.16
IUPAC Name3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(OCCCN)CC2)c(C)c1.Cl
InChIInChI=1S/C17H28N2O3S.ClH/c1-13-11-14(2)17(15(3)12-13)23(20,21)19-8-5-16(6-9-19)22-10-4-7-18;/h11-12,16H,4-10,18H2,1-3H3;1H
InChIKeyJSTDZNKBIJXFCL-UHFFFAOYSA-N
XLogP2.55
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 79736720
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
4-ethoxy-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine
CID 107326940
3-[1-(8-methylquinolin-5-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992673
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992733) is 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cc1cc(C)c(S(=O)(=O)N2CCC(OCCCN)CC2)c(C)c1.Cl.
What is the InChIKey of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is JSTDZNKBIJXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S.ClH/c1-13-11-14(2)17(15(3)12-13)23(20,21)19-8-5-16(6-9-19)22-10-4-7-18;/h11-12,16H,4-10,18H2,1-3H3;1H.
What are the key properties of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).