2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine

C26H36N2O6S2 — CID 143573179

IUPAC2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(SN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C(C3CCCCC3)C2)cc1OC
InChIInChI=1S/C26H36N2O6S2/c1-31-23-12-10-20(16-25(23)33-3)35-27-14-15-28(22(18-27)19-8-6-5-7-9-19)36(29,30)21-11-13-24(32-2)26(17-21)34-4/h10-13,16-17,19,22H,5-9,14-15,18H2,1-4H3
InChIKeyXCQHFURWYAACNH-UHFFFAOYSA-N
MW536.72 g/mol
LogP4.68
Rot. Bonds9

About 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine

2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine (PubChem CID 143573179) has the molecular formula C26H36N2O6S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine
PubChem CID143573179
Molecular FormulaC26H36N2O6S2
Molecular Weight536.72 g/mol
Exact Mass536.20
IUPAC Name2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(SN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C(C3CCCCC3)C2)cc1OC
InChIInChI=1S/C26H36N2O6S2/c1-31-23-12-10-20(16-25(23)33-3)35-27-14-15-28(22(18-27)19-8-6-5-7-9-19)36(29,30)21-11-13-24(32-2)26(17-21)34-4/h10-13,16-17,19,22H,5-9,14-15,18H2,1-4H3
InChIKeyXCQHFURWYAACNH-UHFFFAOYSA-N
XLogP4.68
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine (CID 143573179) is 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine is COc1ccc(SN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C(C3CCCCC3)C2)cc1OC.
What is the InChIKey of 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The InChIKey is XCQHFURWYAACNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S2/c1-31-23-12-10-20(16-25(23)33-3)35-27-14-15-28(22(18-27)19-8-6-5-7-9-19)36(29,30)21-11-13-24(32-2)26(17-21)34-4/h10-13,16-17,19,22H,5-9,14-15,18H2,1-4H3.
What are the key properties of 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine?
2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine has a molecular weight of 536.72 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 143573179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).