1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine

C13H17ClN2O2S — CID 54275830

IUPAC1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)C=Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O2S/c1-11-10-16(8-7-15-11)19(17,18)9-6-12-2-4-13(14)5-3-12/h2-6,9,11,15H,7-8,10H2,1H3
InChIKeyRNIUAVHPKJDEMZ-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.93
Rot. Bonds3

About 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine

1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine (PubChem CID 54275830) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine
PubChem CID54275830
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)C=Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O2S/c1-11-10-16(8-7-15-11)19(17,18)9-6-12-2-4-13(14)5-3-12/h2-6,9,11,15H,7-8,10H2,1H3
InChIKeyRNIUAVHPKJDEMZ-UHFFFAOYSA-N
XLogP1.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine (CID 54275830) is 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine is CC1CN(S(=O)(=O)C=Cc2ccc(Cl)cc2)CCN1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine?
The InChIKey is RNIUAVHPKJDEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-11-10-16(8-7-15-11)19(17,18)9-6-12-2-4-13(14)5-3-12/h2-6,9,11,15H,7-8,10H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine?
1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine has a molecular weight of 300.81 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperazine is sourced from PubChem (CID 54275830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).