3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine

C15H23ClN2O3S — CID 126807255

IUPAC3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H23ClN2O3S/c16-15-5-2-1-4-13(15)12-22(19,20)18-9-6-14(7-10-18)21-11-3-8-17/h1-2,4-5,14H,3,6-12,17H2
InChIKeyPQCRVNLTYKVTIW-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.00
Rot. Bonds7

About 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 126807255) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID126807255
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H23ClN2O3S/c16-15-5-2-1-4-13(15)12-22(19,20)18-9-6-14(7-10-18)21-11-3-8-17/h1-2,4-5,14H,3,6-12,17H2
InChIKeyPQCRVNLTYKVTIW-UHFFFAOYSA-N
XLogP2.00
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.00
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-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992532
1-[(2-chlorophenyl)methylsulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721356
1-[(2-chlorophenyl)methylsulfonyl]-N,N-dimethylpiperidin-4-amine
CID 110868589
2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867919
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 110394038
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine (CID 126807255) is 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is PQCRVNLTYKVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c16-15-5-2-1-4-13(15)12-22(19,20)18-9-6-14(7-10-18)21-11-3-8-17/h1-2,4-5,14H,3,6-12,17H2.
What are the key properties of 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 346.88 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 126807255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).