1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine

C22H30N4O6S3 — CID 1101801

IUPAC1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)c2)CC1
InChIInChI=1S/C22H30N4O6S3/c1-23-9-13-25(14-10-23)34(29,30)21-7-3-5-19(17-21)33(27,28)20-6-4-8-22(18-20)35(31,32)26-15-11-24(2)12-16-26/h3-8,17-18H,9-16H2,1-2H3
InChIKeyASVMINOFKSZTBV-UHFFFAOYSA-N
MW542.71 g/mol
LogP0.39
Rot. Bonds6

About 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine

1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine (PubChem CID 1101801) has the molecular formula C22H30N4O6S3 and a molecular weight of 542.71 g/mol. Its IUPAC name is 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine
PubChem CID1101801
Molecular FormulaC22H30N4O6S3
Molecular Weight542.71 g/mol
Exact Mass542.13
IUPAC Name1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)c2)CC1
InChIInChI=1S/C22H30N4O6S3/c1-23-9-13-25(14-10-23)34(29,30)21-7-3-5-19(17-21)33(27,28)20-6-4-8-22(18-20)35(31,32)26-15-11-24(2)12-16-26/h3-8,17-18H,9-16H2,1-2H3
InChIKeyASVMINOFKSZTBV-UHFFFAOYSA-N
XLogP0.39
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine (CID 1101801) is 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine is CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)c2)CC1.
What is the InChIKey of 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine?
The InChIKey is ASVMINOFKSZTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S3/c1-23-9-13-25(14-10-23)34(29,30)21-7-3-5-19(17-21)33(27,28)20-6-4-8-22(18-20)35(31,32)26-15-11-24(2)12-16-26/h3-8,17-18H,9-16H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine?
1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine has a molecular weight of 542.71 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylphenyl]sulfonylpiperazine is sourced from PubChem (CID 1101801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).