[2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate

C20H23NO5S — CID 1486621

IUPAC[2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(OC(=O)N(C)C)c(C)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-13-6-8-17(9-7-13)27(24,25)12-18(22)16-10-14(2)19(15(3)11-16)26-20(23)21(4)5/h6-11H,12H2,1-5H3
InChIKeyFBSOHVUXUFDJDZ-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.33
Rot. Bonds5

About [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate

[2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate (PubChem CID 1486621) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate
PubChem CID1486621
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(OC(=O)N(C)C)c(C)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-13-6-8-17(9-7-13)27(24,25)12-18(22)16-10-14(2)19(15(3)11-16)26-20(23)21(4)5/h6-11H,12H2,1-5H3
InChIKeyFBSOHVUXUFDJDZ-UHFFFAOYSA-N
XLogP3.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate (CID 1486621) is [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate is Cc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(OC(=O)N(C)C)c(C)c2)cc1.
What is the InChIKey of [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is FBSOHVUXUFDJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-6-8-17(9-7-13)27(24,25)12-18(22)16-10-14(2)19(15(3)11-16)26-20(23)21(4)5/h6-11H,12H2,1-5H3.
What are the key properties of [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate?
[2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 389.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[2-(4-methylphenyl)sulfonylacetyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 1486621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).