1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine

C24H21F2NO2S — CID 22565299

IUPAC1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine
SMILESCS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc(F)c1F
InChIInChI=1S/C24H21F2NO2S/c1-30(28,29)24(20-13-8-14-21(25)22(20)26)19-15-27(16-19)23(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,23H,15-16H2,1H3
InChIKeyJPCAQWRFPIVYOR-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.83
Rot. Bonds5

About 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine

1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine (PubChem CID 22565299) has the molecular formula C24H21F2NO2S and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine.

Molecular Properties

Compound Name1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine
PubChem CID22565299
Molecular FormulaC24H21F2NO2S
Molecular Weight425.50 g/mol
Exact Mass425.13
IUPAC Name1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine
SMILESCS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc(F)c1F
InChIInChI=1S/C24H21F2NO2S/c1-30(28,29)24(20-13-8-14-21(25)22(20)26)19-15-27(16-19)23(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,23H,15-16H2,1H3
InChIKeyJPCAQWRFPIVYOR-UHFFFAOYSA-N
XLogP4.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline
CID 22565373
3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline
CID 22565376
1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 68585854
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
5-benzhydryl-1,2,5-triazepane-3,7-dione
CID 22769787
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one
CID 10120738
1-benzhydryl-3-[methylsulfonyl(phenyl)methyl]azetidin-3-ol
CID 11441159
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate
CID 70883953
2,3-difluoro-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79550157

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine?
The IUPAC name of 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine (CID 22565299) is 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine.
What is the SMILES notation for 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine?
The canonical SMILES for 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine is CS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc(F)c1F.
What is the InChIKey of 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine?
The InChIKey is JPCAQWRFPIVYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO2S/c1-30(28,29)24(20-13-8-14-21(25)22(20)26)19-15-27(16-19)23(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,23H,15-16H2,1H3.
What are the key properties of 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine?
1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine has a molecular weight of 425.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine is sourced from PubChem (CID 22565299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).