4-(benzenesulfonyl)-3-tritylazetidin-2-one

C28H23NO3S — CID 70468013

IUPAC4-(benzenesulfonyl)-3-tritylazetidin-2-one
SMILESO=C1NC(S(=O)(=O)c2ccccc2)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO3S/c30-26-25(27(29-26)33(31,32)24-19-11-4-12-20-24)28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-20,25,27H,(H,29,30)
InChIKeyOYZDOCFWZVFAGX-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.57
Rot. Bonds6

About 4-(benzenesulfonyl)-3-tritylazetidin-2-one

4-(benzenesulfonyl)-3-tritylazetidin-2-one (PubChem CID 70468013) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-tritylazetidin-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-tritylazetidin-2-one
PubChem CID70468013
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name4-(benzenesulfonyl)-3-tritylazetidin-2-one
SMILESO=C1NC(S(=O)(=O)c2ccccc2)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO3S/c30-26-25(27(29-26)33(31,32)24-19-11-4-12-20-24)28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-20,25,27H,(H,29,30)
InChIKeyOYZDOCFWZVFAGX-UHFFFAOYSA-N
XLogP4.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-3-(2-hydroxypropan-2-yl)azetidin-2-one
CID 70551289
N-[(2R,3S)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]-2-phenylacetamide
CID 70467593
3-(benzenesulfonyl)pyrrolidin-2-one
CID 141214960
(4R)-4-(benzenesulfonyl)azetidin-2-one
CID 51374299
2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 73191675
2-(benzenesulfonyl)cyclohexan-1-amine
CID 62918222
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
2-(benzenesulfonyl)-2H-azirine
CID 149051193
2-(benzenesulfonyl)cycloheptan-1-amine
CID 62916688
[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-diphenylmethanol
CID 134112684
3-(benzenesulfonyl)-2,3-dihydro-1H-quinolin-4-one
CID 132850489
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-tritylazetidin-2-one?
The IUPAC name of 4-(benzenesulfonyl)-3-tritylazetidin-2-one (CID 70468013) is 4-(benzenesulfonyl)-3-tritylazetidin-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-3-tritylazetidin-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-3-tritylazetidin-2-one is O=C1NC(S(=O)(=O)c2ccccc2)C1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-tritylazetidin-2-one?
The InChIKey is OYZDOCFWZVFAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3S/c30-26-25(27(29-26)33(31,32)24-19-11-4-12-20-24)28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-20,25,27H,(H,29,30).
What are the key properties of 4-(benzenesulfonyl)-3-tritylazetidin-2-one?
4-(benzenesulfonyl)-3-tritylazetidin-2-one has a molecular weight of 453.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-tritylazetidin-2-one is sourced from PubChem (CID 70468013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).