1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one

C19H22N2O3S2 — CID 18105480

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-16(25-17-8-4-2-5-9-17)19(22)20-12-14-21(15-13-20)26(23,24)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3
InChIKeyWXDZCORPUBMETR-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one (PubChem CID 18105480) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
PubChem CID18105480
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-16(25-17-8-4-2-5-9-17)19(22)20-12-14-21(15-13-20)26(23,24)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3
InChIKeyWXDZCORPUBMETR-UHFFFAOYSA-N
XLogP2.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one (CID 18105480) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one is CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The InChIKey is WXDZCORPUBMETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-16(25-17-8-4-2-5-9-17)19(22)20-12-14-21(15-13-20)26(23,24)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one has a molecular weight of 390.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 18105480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).