2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one

C17H23ClN2O5S3 — CID 55815683

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H23ClN2O5S3/c1-13(26-15-4-2-14(18)3-5-15)17(21)19-7-9-20(10-8-19)28(24,25)16-6-11-27(22,23)12-16/h2-5,13,16H,6-12H2,1H3
InChIKeyUSTZVPLGLMLCDW-UHFFFAOYSA-N
MW467.03 g/mol
LogP1.48
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55815683) has the molecular formula C17H23ClN2O5S3 and a molecular weight of 467.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55815683
Molecular FormulaC17H23ClN2O5S3
Molecular Weight467.03 g/mol
Exact Mass466.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H23ClN2O5S3/c1-13(26-15-4-2-14(18)3-5-15)17(21)19-7-9-20(10-8-19)28(24,25)16-6-11-27(22,23)12-16/h2-5,13,16H,6-12H2,1H3
InChIKeyUSTZVPLGLMLCDW-UHFFFAOYSA-N
XLogP1.48
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.03
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 55815683) is 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is USTZVPLGLMLCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5S3/c1-13(26-15-4-2-14(18)3-5-15)17(21)19-7-9-20(10-8-19)28(24,25)16-6-11-27(22,23)12-16/h2-5,13,16H,6-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 467.03 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55815683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).