[2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate

C21H27NO5S — CID 10549272

IUPAC[2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate
SMILESCc1cccc(C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H27NO5S/c1-13(2)17-11-8-12-18(14(3)4)20(17)26-21(23)22-28(24,25)27-19-15(5)9-7-10-16(19)6/h7-14H,1-6H3,(H,22,23)
InChIKeyYTYSXPWMNUSSIR-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.96
Rot. Bonds6

About [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate

[2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate (PubChem CID 10549272) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate
PubChem CID10549272
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate
SMILESCc1cccc(C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H27NO5S/c1-13(2)17-11-8-12-18(14(3)4)20(17)26-21(23)22-28(24,25)27-19-15(5)9-7-10-16(19)6/h7-14H,1-6H3,(H,22,23)
InChIKeyYTYSXPWMNUSSIR-UHFFFAOYSA-N
XLogP4.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate (CID 10549272) is [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate is Cc1cccc(C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate?
The InChIKey is YTYSXPWMNUSSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-13(2)17-11-8-12-18(14(3)4)20(17)26-21(23)22-28(24,25)27-19-15(5)9-7-10-16(19)6/h7-14H,1-6H3,(H,22,23).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate?
[2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate has a molecular weight of 405.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-(2,6-dimethylphenoxy)sulfonylcarbamate is sourced from PubChem (CID 10549272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).