1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

C20H24N2O3S2 — CID 8991246

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-17-7-9-18(10-8-17)26-16-11-20(23)21-12-14-22(15-13-21)27(24,25)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3
InChIKeyDPBYBDBNFREVKB-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.01
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 8991246) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID8991246
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-17-7-9-18(10-8-17)26-16-11-20(23)21-12-14-22(15-13-21)27(24,25)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3
InChIKeyDPBYBDBNFREVKB-UHFFFAOYSA-N
XLogP3.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.01
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]-3-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (CID 8991246) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is DPBYBDBNFREVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-17-7-9-18(10-8-17)26-16-11-20(23)21-12-14-22(15-13-21)27(24,25)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 404.56 g/mol, XLogP of 3.01, 6 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]-3-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 8991246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).