[4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate

C19H21NO5S — CID 1486626

IUPAC[4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate
SMILESCc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C
InChIInChI=1S/C19H21NO5S/c1-13-10-15(11-14(2)18(13)25-19(22)20(3)4)17(21)12-26(23,24)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3
InChIKeyAAHUMVOTCJGEFN-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.02
Rot. Bonds5

About [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate

[4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate (PubChem CID 1486626) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate
PubChem CID1486626
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate
SMILESCc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C
InChIInChI=1S/C19H21NO5S/c1-13-10-15(11-14(2)18(13)25-19(22)20(3)4)17(21)12-26(23,24)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3
InChIKeyAAHUMVOTCJGEFN-UHFFFAOYSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate (CID 1486626) is [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate is Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C.
What is the InChIKey of [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate?
The InChIKey is AAHUMVOTCJGEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-10-15(11-14(2)18(13)25-19(22)20(3)4)17(21)12-26(23,24)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3.
What are the key properties of [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate?
[4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate has a molecular weight of 375.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 1486626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).