1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine

C30H38N4O5S2 — CID 164623576

IUPAC1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C30H38N4O5S2/c1-4-39-29-12-11-28(40(35,36)33-17-13-31(14-18-33)26-9-5-7-24(2)21-26)23-30(29)41(37,38)34-19-15-32(16-20-34)27-10-6-8-25(3)22-27/h5-12,21-23H,4,13-20H2,1-3H3
InChIKeyYSZKMNQNHPKRFV-UHFFFAOYSA-N
MW598.79 g/mol
LogP3.72
Rot. Bonds8

About 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine

1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine (PubChem CID 164623576) has the molecular formula C30H38N4O5S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine
PubChem CID164623576
Molecular FormulaC30H38N4O5S2
Molecular Weight598.79 g/mol
Exact Mass598.23
IUPAC Name1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C30H38N4O5S2/c1-4-39-29-12-11-28(40(35,36)33-17-13-31(14-18-33)26-9-5-7-24(2)21-26)23-30(29)41(37,38)34-19-15-32(16-20-34)27-10-6-8-25(3)22-27/h5-12,21-23H,4,13-20H2,1-3H3
InChIKeyYSZKMNQNHPKRFV-UHFFFAOYSA-N
XLogP3.72
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine?
The IUPAC name of 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine (CID 164623576) is 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine.
What is the SMILES notation for 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine?
The canonical SMILES for 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine is CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine?
The InChIKey is YSZKMNQNHPKRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S2/c1-4-39-29-12-11-28(40(35,36)33-17-13-31(14-18-33)26-9-5-7-24(2)21-26)23-30(29)41(37,38)34-19-15-32(16-20-34)27-10-6-8-25(3)22-27/h5-12,21-23H,4,13-20H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine?
1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine has a molecular weight of 598.79 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]sulfonyl-4-(3-methylphenyl)piperazine is sourced from PubChem (CID 164623576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).