1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane

C14H23ClN2O2S — CID 145434138

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane
SMILESCC.Cc1c(Cl)cccc1S(=O)(=O)N1CCNCC1C
InChIInChI=1S/C12H17ClN2O2S.C2H6/c1-9-8-14-6-7-15(9)18(16,17)12-5-3-4-11(13)10(12)2;1-2/h3-5,9,14H,6-8H2,1-2H3;1-2H3
InChIKeyIFNTYKNZIGMGSQ-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.66
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane

1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane (PubChem CID 145434138) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane
PubChem CID145434138
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane
SMILESCC.Cc1c(Cl)cccc1S(=O)(=O)N1CCNCC1C
InChIInChI=1S/C12H17ClN2O2S.C2H6/c1-9-8-14-6-7-15(9)18(16,17)12-5-3-4-11(13)10(12)2;1-2/h3-5,9,14H,6-8H2,1-2H3;1-2H3
InChIKeyIFNTYKNZIGMGSQ-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane (CID 145434138) is 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane is CC.Cc1c(Cl)cccc1S(=O)(=O)N1CCNCC1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane?
The InChIKey is IFNTYKNZIGMGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S.C2H6/c1-9-8-14-6-7-15(9)18(16,17)12-5-3-4-11(13)10(12)2;1-2/h3-5,9,14H,6-8H2,1-2H3;1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane?
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane has a molecular weight of 318.87 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine;ethane is sourced from PubChem (CID 145434138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).