3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide

C24H24N2O2S — CID 146096173

IUPAC3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide
SMILESCS(=O)c1cccc(NC(=O)N2CC(Cc3ccccc3)(c3ccccc3)C2)c1
InChIInChI=1S/C24H24N2O2S/c1-29(28)22-14-8-13-21(15-22)25-23(27)26-17-24(18-26,20-11-6-3-7-12-20)16-19-9-4-2-5-10-19/h2-15H,16-18H2,1H3,(H,25,27)
InChIKeyZMNRKOIQOJTYON-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.45
Rot. Bonds5

About 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide

3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide (PubChem CID 146096173) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide
PubChem CID146096173
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide
SMILESCS(=O)c1cccc(NC(=O)N2CC(Cc3ccccc3)(c3ccccc3)C2)c1
InChIInChI=1S/C24H24N2O2S/c1-29(28)22-14-8-13-21(15-22)25-23(27)26-17-24(18-26,20-11-6-3-7-12-20)16-19-9-4-2-5-10-19/h2-15H,16-18H2,1H3,(H,25,27)
InChIKeyZMNRKOIQOJTYON-UHFFFAOYSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide (CID 146096173) is 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide is CS(=O)c1cccc(NC(=O)N2CC(Cc3ccccc3)(c3ccccc3)C2)c1.
What is the InChIKey of 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide?
The InChIKey is ZMNRKOIQOJTYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-29(28)22-14-8-13-21(15-22)25-23(27)26-17-24(18-26,20-11-6-3-7-12-20)16-19-9-4-2-5-10-19/h2-15H,16-18H2,1H3,(H,25,27).
What are the key properties of 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide?
3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide is sourced from PubChem (CID 146096173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).