[1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C22H27N3O3S — CID 4558465

IUPAC[1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3S/c26-22(24-16-14-23(15-17-24)20-9-3-1-4-10-20)19-8-7-13-25(18-19)29(27,28)21-11-5-2-6-12-21/h1-6,9-12,19H,7-8,13-18H2
InChIKeyHJJKCEUMNLLAGC-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.44
Rot. Bonds4

About [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 4558465) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID4558465
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3S/c26-22(24-16-14-23(15-17-24)20-9-3-1-4-10-20)19-8-7-13-25(18-19)29(27,28)21-11-5-2-6-12-21/h1-6,9-12,19H,7-8,13-18H2
InChIKeyHJJKCEUMNLLAGC-UHFFFAOYSA-N
XLogP2.44
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 4558465) is [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is HJJKCEUMNLLAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-22(24-16-14-23(15-17-24)20-9-3-1-4-10-20)19-8-7-13-25(18-19)29(27,28)21-11-5-2-6-12-21/h1-6,9-12,19H,7-8,13-18H2.
What are the key properties of [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 413.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 4558465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).