(2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

C28H41NO5S — CID 10649152

IUPAC(2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H41NO5S/c1-17(2)20-13-12-14-21(18(3)4)24(20)34-35(31,32)29-26(30)33-25-22(27(6,7)8)15-19(5)16-23(25)28(9,10)11/h12-18H,1-11H3,(H,29,30)
InChIKeyGLPWPJNAELORKZ-UHFFFAOYSA-N
MW503.71 g/mol
LogP7.25
Rot. Bonds6

About (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

(2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10649152) has the molecular formula C28H41NO5S and a molecular weight of 503.71 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10649152
Molecular FormulaC28H41NO5S
Molecular Weight503.71 g/mol
Exact Mass503.27
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H41NO5S/c1-17(2)20-13-12-14-21(18(3)4)24(20)34-35(31,32)29-26(30)33-25-22(27(6,7)8)15-19(5)16-23(25)28(9,10)11/h12-18H,1-11H3,(H,29,30)
InChIKeyGLPWPJNAELORKZ-UHFFFAOYSA-N
XLogP7.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10649152) is (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is GLPWPJNAELORKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO5S/c1-17(2)20-13-12-14-21(18(3)4)24(20)34-35(31,32)29-26(30)33-25-22(27(6,7)8)15-19(5)16-23(25)28(9,10)11/h12-18H,1-11H3,(H,29,30).
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
(2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 503.71 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10649152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).