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

C28H41NO6S — CID 10602571

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCOc1cc(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/C28H41NO6S/c1-17(2)20-13-12-14-21(18(3)4)24(20)35-36(31,32)29-26(30)34-25-22(27(5,6)7)15-19(33-11)16-23(25)28(8,9)10/h12-18H,1-11H3,(H,29,30)
InChIKeyFPAYIQXVZJIBQY-UHFFFAOYSA-N
MW519.70 g/mol
LogP6.95
Rot. Bonds7

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

(2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10602571) has the molecular formula C28H41NO6S and a molecular weight of 519.70 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10602571
Molecular FormulaC28H41NO6S
Molecular Weight519.70 g/mol
Exact Mass519.27
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCOc1cc(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/C28H41NO6S/c1-17(2)20-13-12-14-21(18(3)4)24(20)35-36(31,32)29-26(30)34-25-22(27(5,6)7)15-19(33-11)16-23(25)28(8,9)10/h12-18H,1-11H3,(H,29,30)
InChIKeyFPAYIQXVZJIBQY-UHFFFAOYSA-N
XLogP6.95
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10602571) is (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is COc1cc(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-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is FPAYIQXVZJIBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO6S/c1-17(2)20-13-12-14-21(18(3)4)24(20)35-36(31,32)29-26(30)34-25-22(27(5,6)7)15-19(33-11)16-23(25)28(8,9)10/h12-18H,1-11H3,(H,29,30).
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
(2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 519.70 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10602571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).