5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane

C34H42N2O7S2 — CID 54140044

IUPAC5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)N(C)C
InChIInChI=1S/C34H42N2O7S2/c1-22-19-30(27(33(2,3)4)20-28(22)35-45(41,42)36(5)6)44-31-29(39)21-34(43-32(31)40,17-15-23-7-11-25(37)12-8-23)18-16-24-9-13-26(38)14-10-24/h7-14,19-20,31,35,37-38H,15-18,21H2,1-6H3
InChIKeyOALNFYZCPJGKOK-UHFFFAOYSA-N
MW654.85 g/mol
LogP5.90
Rot. Bonds11

About 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane

5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane (PubChem CID 54140044) has the molecular formula C34H42N2O7S2 and a molecular weight of 654.85 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane
PubChem CID54140044
Molecular FormulaC34H42N2O7S2
Molecular Weight654.85 g/mol
Exact Mass654.24
IUPAC Name5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)N(C)C
InChIInChI=1S/C34H42N2O7S2/c1-22-19-30(27(33(2,3)4)20-28(22)35-45(41,42)36(5)6)44-31-29(39)21-34(43-32(31)40,17-15-23-7-11-25(37)12-8-23)18-16-24-9-13-26(38)14-10-24/h7-14,19-20,31,35,37-38H,15-18,21H2,1-6H3
InChIKeyOALNFYZCPJGKOK-UHFFFAOYSA-N
XLogP5.90
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane?
The IUPAC name of 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane (CID 54140044) is 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane.
What is the SMILES notation for 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane?
The canonical SMILES for 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)N(C)C.
What is the InChIKey of 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane?
The InChIKey is OALNFYZCPJGKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O7S2/c1-22-19-30(27(33(2,3)4)20-28(22)35-45(41,42)36(5)6)44-31-29(39)21-34(43-32(31)40,17-15-23-7-11-25(37)12-8-23)18-16-24-9-13-26(38)14-10-24/h7-14,19-20,31,35,37-38H,15-18,21H2,1-6H3.
What are the key properties of 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane?
5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane has a molecular weight of 654.85 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(dimethylsulfamoylamino)-5-methylphenyl]sulfanyl-2,2-bis[2-(4-hydroxyphenyl)ethyl]-4,6-dioxooxane is sourced from PubChem (CID 54140044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).