azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone

C24H21F2NO4S — CID 158982249

IUPACazetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C24H21F2NO4S/c1-31-22-9-8-17(24(28)27-10-5-11-27)13-23(22)32(29,30)15-18-12-19(21(26)14-20(18)25)16-6-3-2-4-7-16/h2-4,6-9,12-14H,5,10-11,15H2,1H3
InChIKeyJPDKGQMSECXHLZ-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.46
Rot. Bonds6

About azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone

azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone (PubChem CID 158982249) has the molecular formula C24H21F2NO4S and a molecular weight of 457.50 g/mol. Its IUPAC name is azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
PubChem CID158982249
Molecular FormulaC24H21F2NO4S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Nameazetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C24H21F2NO4S/c1-31-22-9-8-17(24(28)27-10-5-11-27)13-23(22)32(29,30)15-18-12-19(21(26)14-20(18)25)16-6-3-2-4-7-16/h2-4,6-9,12-14H,5,10-11,15H2,1H3
InChIKeyJPDKGQMSECXHLZ-UHFFFAOYSA-N
XLogP4.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azetidine-1-carbonyl)-N-(2,4-difluoro-5-phenylphenyl)-2-methoxybenzenesulfonamide
CID 146545954
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 159695185
2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
CID 159486905
[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158483355
N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
CID 159742825
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
1-(4-methoxy-3-phenylbenzoyl)piperidine-4-carboxamide
CID 49316648
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
CID 157440067
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone?
The IUPAC name of azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone (CID 158982249) is azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone?
The canonical SMILES for azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone is COc1ccc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F.
What is the InChIKey of azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone?
The InChIKey is JPDKGQMSECXHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO4S/c1-31-22-9-8-17(24(28)27-10-5-11-27)13-23(22)32(29,30)15-18-12-19(21(26)14-20(18)25)16-6-3-2-4-7-16/h2-4,6-9,12-14H,5,10-11,15H2,1H3.
What are the key properties of azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone?
azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone has a molecular weight of 457.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone is sourced from PubChem (CID 158982249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).