3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine

C13H22N2O3S2 — CID 79736720

IUPAC3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(OCCCN)CC2)s1
InChIInChI=1S/C13H22N2O3S2/c1-11-3-4-13(19-11)20(16,17)15-8-5-12(6-9-15)18-10-2-7-14/h3-4,12H,2,5-10,14H2,1H3
InChIKeyPRTLLBUJFBGXEQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.58
Rot. Bonds6

About 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine

3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine (PubChem CID 79736720) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
PubChem CID79736720
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(OCCCN)CC2)s1
InChIInChI=1S/C13H22N2O3S2/c1-11-3-4-13(19-11)20(16,17)15-8-5-12(6-9-15)18-10-2-7-14/h3-4,12H,2,5-10,14H2,1H3
InChIKeyPRTLLBUJFBGXEQ-UHFFFAOYSA-N
XLogP1.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine
CID 119992787
3-(cyclopropylmethoxy)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine
CID 121197707
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
[4-(3-aminopropoxy)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 79734997
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]ethanamine
CID 63595170
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine (CID 79736720) is 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine is Cc1ccc(S(=O)(=O)N2CCC(OCCCN)CC2)s1.
What is the InChIKey of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The InChIKey is PRTLLBUJFBGXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-11-3-4-13(19-11)20(16,17)15-8-5-12(6-9-15)18-10-2-7-14/h3-4,12H,2,5-10,14H2,1H3.
What are the key properties of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine has a molecular weight of 318.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79736720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).