3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide

C15H22N2O6S3 — CID 42656071

IUPAC3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
SMILESCN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C15H22N2O6S3/c1-16-6-8-17(9-7-16)26(22,23)14-4-2-3-13(11-14)25(20,21)15-5-10-24(18,19)12-15/h2-4,11,15H,5-10,12H2,1H3
InChIKeyGTOMOFHVZXMVHP-UHFFFAOYSA-N
MW422.55 g/mol
LogP-0.42
Rot. Bonds4

About 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide

3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide (PubChem CID 42656071) has the molecular formula C15H22N2O6S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
PubChem CID42656071
Molecular FormulaC15H22N2O6S3
Molecular Weight422.55 g/mol
Exact Mass422.06
IUPAC Name3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
SMILESCN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C15H22N2O6S3/c1-16-6-8-17(9-7-16)26(22,23)14-4-2-3-13(11-14)25(20,21)15-5-10-24(18,19)12-15/h2-4,11,15H,5-10,12H2,1H3
InChIKeyGTOMOFHVZXMVHP-UHFFFAOYSA-N
XLogP-0.42
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide (CID 42656071) is 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide is CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)C3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
The InChIKey is GTOMOFHVZXMVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S3/c1-16-6-8-17(9-7-16)26(22,23)14-4-2-3-13(11-14)25(20,21)15-5-10-24(18,19)12-15/h2-4,11,15H,5-10,12H2,1H3.
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide has a molecular weight of 422.55 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 42656071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).