[3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone

C20H23NO3S — CID 59577270

IUPAC[3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone
SMILESCC(C)(C)c1ccccc1S(=O)(=O)C1CN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H23NO3S/c1-20(2,3)17-11-7-8-12-18(17)25(23,24)16-13-21(14-16)19(22)15-9-5-4-6-10-15/h4-12,16H,13-14H2,1-3H3
InChIKeyCQWQQLVBUREWGV-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.28
Rot. Bonds3

About [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone

[3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone (PubChem CID 59577270) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone
PubChem CID59577270
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone
SMILESCC(C)(C)c1ccccc1S(=O)(=O)C1CN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H23NO3S/c1-20(2,3)17-11-7-8-12-18(17)25(23,24)16-13-21(14-16)19(22)15-9-5-4-6-10-15/h4-12,16H,13-14H2,1-3H3
InChIKeyCQWQQLVBUREWGV-UHFFFAOYSA-N
XLogP3.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone (CID 59577270) is [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone is CC(C)(C)c1ccccc1S(=O)(=O)C1CN(C(=O)c2ccccc2)C1.
What is the InChIKey of [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone?
The InChIKey is CQWQQLVBUREWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-20(2,3)17-11-7-8-12-18(17)25(23,24)16-13-21(14-16)19(22)15-9-5-4-6-10-15/h4-12,16H,13-14H2,1-3H3.
What are the key properties of [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone?
[3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone has a molecular weight of 357.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butylphenyl)sulfonylazetidin-1-yl]-phenylmethanone is sourced from PubChem (CID 59577270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).