1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine

C19H25BrN2O2S — CID 118314258

IUPAC1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine
SMILESC#CCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C19H25BrN2O2S/c1-2-3-16-8-12-21(13-9-16)18-10-14-22(15-11-18)25(23,24)19-6-4-17(20)5-7-19/h1,4-7,16,18H,3,8-15H2
InChIKeyFWPAVYOILUIBNW-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.34
Rot. Bonds4

About 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine

1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine (PubChem CID 118314258) has the molecular formula C19H25BrN2O2S and a molecular weight of 425.39 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine
PubChem CID118314258
Molecular FormulaC19H25BrN2O2S
Molecular Weight425.39 g/mol
Exact Mass424.08
IUPAC Name1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine
SMILESC#CCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C19H25BrN2O2S/c1-2-3-16-8-12-21(13-9-16)18-10-14-22(15-11-18)25(23,24)19-6-4-17(20)5-7-19/h1,4-7,16,18H,3,8-15H2
InChIKeyFWPAVYOILUIBNW-UHFFFAOYSA-N
XLogP3.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
The IUPAC name of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine (CID 118314258) is 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
The canonical SMILES for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine is C#CCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
The InChIKey is FWPAVYOILUIBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2S/c1-2-3-16-8-12-21(13-9-16)18-10-14-22(15-11-18)25(23,24)19-6-4-17(20)5-7-19/h1,4-7,16,18H,3,8-15H2.
What are the key properties of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine has a molecular weight of 425.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine is sourced from PubChem (CID 118314258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).