3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine

C16H21ClN2O3S2 — CID 119992787

IUPAC3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C16H21ClN2O3S2/c17-13-2-3-15-12(10-13)11-16(23-15)24(20,21)19-7-4-14(5-8-19)22-9-1-6-18/h2-3,10-11,14H,1,4-9,18H2
InChIKeyPDUIXHJAJYCVLQ-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.07
Rot. Bonds6

About 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 119992787) has the molecular formula C16H21ClN2O3S2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID119992787
Molecular FormulaC16H21ClN2O3S2
Molecular Weight388.94 g/mol
Exact Mass388.07
IUPAC Name3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C16H21ClN2O3S2/c17-13-2-3-15-12(10-13)11-16(23-15)24(20,21)19-7-4-14(5-8-19)22-9-1-6-18/h2-3,10-11,14H,1,4-9,18H2
InChIKeyPDUIXHJAJYCVLQ-UHFFFAOYSA-N
XLogP3.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.07
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-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
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-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992532
3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine
CID 126807255
3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992772
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine (CID 119992787) is 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is PDUIXHJAJYCVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S2/c17-13-2-3-15-12(10-13)11-16(23-15)24(20,21)19-7-4-14(5-8-19)22-9-1-6-18/h2-3,10-11,14H,1,4-9,18H2.
What are the key properties of 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 388.94 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 119992787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).