1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one

C19H21ClN2O3S2 — CID 4808770

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O3S2/c1-15(26-17-5-3-2-4-6-17)19(23)21-11-13-22(14-12-21)27(24,25)18-9-7-16(20)8-10-18/h2-10,15H,11-14H2,1H3
InChIKeyJUTSOTDTIZAJDG-UHFFFAOYSA-N
MW424.98 g/mol
LogP3.35
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one (PubChem CID 4808770) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
PubChem CID4808770
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O3S2/c1-15(26-17-5-3-2-4-6-17)19(23)21-11-13-22(14-12-21)27(24,25)18-9-7-16(20)8-10-18/h2-10,15H,11-14H2,1H3
InChIKeyJUTSOTDTIZAJDG-UHFFFAOYSA-N
XLogP3.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one (CID 4808770) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one is CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The InChIKey is JUTSOTDTIZAJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-15(26-17-5-3-2-4-6-17)19(23)21-11-13-22(14-12-21)27(24,25)18-9-7-16(20)8-10-18/h2-10,15H,11-14H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one has a molecular weight of 424.98 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 4808770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).