1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine

C12H17ClN2O3S — CID 95501511

IUPAC1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCNCC2)cc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-9-7-11(18-2)10(13)8-12(9)19(16,17)15-5-3-14-4-6-15/h7-8,14H,3-6H2,1-2H3
InChIKeyBRYKTUXLPHUBOT-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.25
Rot. Bonds3

About 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine

1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine (PubChem CID 95501511) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine
PubChem CID95501511
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCNCC2)cc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-9-7-11(18-2)10(13)8-12(9)19(16,17)15-5-3-14-4-6-15/h7-8,14H,3-6H2,1-2H3
InChIKeyBRYKTUXLPHUBOT-UHFFFAOYSA-N
XLogP1.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine (CID 95501511) is 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine is COc1cc(C)c(S(=O)(=O)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine?
The InChIKey is BRYKTUXLPHUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-9-7-11(18-2)10(13)8-12(9)19(16,17)15-5-3-14-4-6-15/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine?
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine has a molecular weight of 304.80 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 95501511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).