[5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate

C35H48N2O7S2 — CID 54117202

IUPAC[5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C35H48N2O7S2/c1-24-21-31(28(34(2,3)4)22-30(24)44-46(41,42)37-19-17-36(5)18-20-37)45-32-29(39)23-35(43-33(32)40,26-9-7-6-8-10-26)16-15-25-11-13-27(38)14-12-25/h11-14,21-22,26,32,38H,6-10,15-20,23H2,1-5H3
InChIKeyNLDPQWBRAJCPNF-UHFFFAOYSA-N
MW672.91 g/mol
LogP5.80
Rot. Bonds9

About [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate

[5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate (PubChem CID 54117202) has the molecular formula C35H48N2O7S2 and a molecular weight of 672.91 g/mol. Its IUPAC name is [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate.

Molecular Properties

Compound Name[5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate
PubChem CID54117202
Molecular FormulaC35H48N2O7S2
Molecular Weight672.91 g/mol
Exact Mass672.29
IUPAC Name[5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C35H48N2O7S2/c1-24-21-31(28(34(2,3)4)22-30(24)44-46(41,42)37-19-17-36(5)18-20-37)45-32-29(39)23-35(43-33(32)40,26-9-7-6-8-10-26)16-15-25-11-13-27(38)14-12-25/h11-14,21-22,26,32,38H,6-10,15-20,23H2,1-5H3
InChIKeyNLDPQWBRAJCPNF-UHFFFAOYSA-N
XLogP5.80
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.91
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
The IUPAC name of [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate (CID 54117202) is [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate.
What is the SMILES notation for [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
The canonical SMILES for [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
The InChIKey is NLDPQWBRAJCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O7S2/c1-24-21-31(28(34(2,3)4)22-30(24)44-46(41,42)37-19-17-36(5)18-20-37)45-32-29(39)23-35(43-33(32)40,26-9-7-6-8-10-26)16-15-25-11-13-27(38)14-12-25/h11-14,21-22,26,32,38H,6-10,15-20,23H2,1-5H3.
What are the key properties of [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
[5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate has a molecular weight of 672.91 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate is sourced from PubChem (CID 54117202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).