4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one

C17H16Cl2N2O3S — CID 110657623

IUPAC4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
SMILESCc1cccc(C2C(=O)NCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O3S/c1-11-3-2-4-12(9-11)16-17(22)20-7-8-21(16)25(23,24)13-5-6-14(18)15(19)10-13/h2-6,9-10,16H,7-8H2,1H3,(H,20,22)
InChIKeyDJUQHWBWJLVKBA-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.16
Rot. Bonds3

About 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one

4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one (PubChem CID 110657623) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
PubChem CID110657623
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
SMILESCc1cccc(C2C(=O)NCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O3S/c1-11-3-2-4-12(9-11)16-17(22)20-7-8-21(16)25(23,24)13-5-6-14(18)15(19)10-13/h2-6,9-10,16H,7-8H2,1H3,(H,20,22)
InChIKeyDJUQHWBWJLVKBA-UHFFFAOYSA-N
XLogP3.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one?
The IUPAC name of 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one (CID 110657623) is 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one is Cc1cccc(C2C(=O)NCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one?
The InChIKey is DJUQHWBWJLVKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-11-3-2-4-12(9-11)16-17(22)20-7-8-21(16)25(23,24)13-5-6-14(18)15(19)10-13/h2-6,9-10,16H,7-8H2,1H3,(H,20,22).
What are the key properties of 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one?
4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one has a molecular weight of 399.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one is sourced from PubChem (CID 110657623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).