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

C29H43NO5S — CID 10839623

IUPAC[4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H43NO5S/c1-17(2)22-13-12-14-23(18(3)4)27(22)35-36(32,33)30-28(31)34-26-24(19(5)6)15-21(29(9,10)11)16-25(26)20(7)8/h12-20H,1-11H3,(H,30,31)
InChIKeyIQDVLRFKFRLEDN-UHFFFAOYSA-N
MW517.73 g/mol
LogP7.89
Rot. Bonds8

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

[4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10839623) has the molecular formula C29H43NO5S and a molecular weight of 517.73 g/mol. Its IUPAC name is [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name[4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10839623
Molecular FormulaC29H43NO5S
Molecular Weight517.73 g/mol
Exact Mass517.29
IUPAC Name[4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H43NO5S/c1-17(2)22-13-12-14-23(18(3)4)27(22)35-36(32,33)30-28(31)34-26-24(19(5)6)15-21(29(9,10)11)16-25(26)20(7)8/h12-20H,1-11H3,(H,30,31)
InChIKeyIQDVLRFKFRLEDN-UHFFFAOYSA-N
XLogP7.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-tert-butyl-2,6-di(propan-2-yl)phenyl] 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 [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10839623) is [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is IQDVLRFKFRLEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO5S/c1-17(2)22-13-12-14-23(18(3)4)27(22)35-36(32,33)30-28(31)34-26-24(19(5)6)15-21(29(9,10)11)16-25(26)20(7)8/h12-20H,1-11H3,(H,30,31).
What are the key properties of [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 517.73 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10839623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).