1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone

C23H30N2O3S2 — CID 4794050

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O3S2/c1-18(2)21-8-6-20(7-9-21)16-29-17-23(26)24-12-14-25(15-13-24)30(27,28)22-10-4-19(3)5-11-22/h4-11,18H,12-17H2,1-3H3
InChIKeyGYVRJAORXMDCEZ-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.88
Rot. Bonds7

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone (PubChem CID 4794050) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone
PubChem CID4794050
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O3S2/c1-18(2)21-8-6-20(7-9-21)16-29-17-23(26)24-12-14-25(15-13-24)30(27,28)22-10-4-19(3)5-11-22/h4-11,18H,12-17H2,1-3H3
InChIKeyGYVRJAORXMDCEZ-UHFFFAOYSA-N
XLogP3.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone (CID 4794050) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone?
The InChIKey is GYVRJAORXMDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-18(2)21-8-6-20(7-9-21)16-29-17-23(26)24-12-14-25(15-13-24)30(27,28)22-10-4-19(3)5-11-22/h4-11,18H,12-17H2,1-3H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone has a molecular weight of 446.64 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 4794050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).