1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

C20H23ClN2O4S — CID 4112280

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-18-5-7-19(8-6-18)28(25,26)14-9-20(24)23-12-10-22(11-13-23)17-4-2-3-16(21)15-17/h2-8,15H,9-14H2,1H3
InChIKeyKNFPPGADTWZKAC-UHFFFAOYSA-N
MW422.93 g/mol
LogP2.86
Rot. Bonds6

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (PubChem CID 4112280) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
PubChem CID4112280
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-18-5-7-19(8-6-18)28(25,26)14-9-20(24)23-12-10-22(11-13-23)17-4-2-3-16(21)15-17/h2-8,15H,9-14H2,1H3
InChIKeyKNFPPGADTWZKAC-UHFFFAOYSA-N
XLogP2.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (CID 4112280) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The InChIKey is KNFPPGADTWZKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-27-18-5-7-19(8-6-18)28(25,26)14-9-20(24)23-12-10-22(11-13-23)17-4-2-3-16(21)15-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one has a molecular weight of 422.93 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 4112280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).