1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine

C17H28N4O5S2 — CID 164613467

IUPAC1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C17H28N4O5S2/c1-18-6-10-20(11-7-18)27(22,23)15-4-5-16(26-3)17(14-15)28(24,25)21-12-8-19(2)9-13-21/h4-5,14H,6-13H2,1-3H3
InChIKeyXARBMIRNTZGKGX-UHFFFAOYSA-N
MW432.57 g/mol
LogP-0.43
Rot. Bonds5

About 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine

1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine (PubChem CID 164613467) has the molecular formula C17H28N4O5S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine
PubChem CID164613467
Molecular FormulaC17H28N4O5S2
Molecular Weight432.57 g/mol
Exact Mass432.15
IUPAC Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C17H28N4O5S2/c1-18-6-10-20(11-7-18)27(22,23)15-4-5-16(26-3)17(14-15)28(24,25)21-12-8-19(2)9-13-21/h4-5,14H,6-13H2,1-3H3
InChIKeyXARBMIRNTZGKGX-UHFFFAOYSA-N
XLogP-0.43
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine (CID 164613467) is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine is COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine?
The InChIKey is XARBMIRNTZGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5S2/c1-18-6-10-20(11-7-18)27(22,23)15-4-5-16(26-3)17(14-15)28(24,25)21-12-8-19(2)9-13-21/h4-5,14H,6-13H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine?
1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine has a molecular weight of 432.57 g/mol, XLogP of -0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 164613467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).