azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone

C20H18ClF2NO4S — CID 159265145

IUPACazetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(C3CC3)c(F)cc2F)c1)N1CCC1
InChIInChI=1S/C20H18ClF2NO4S/c21-15-7-12(20(26)24-4-1-5-24)8-18(19(15)25)29(27,28)10-13-6-14(11-2-3-11)17(23)9-16(13)22/h6-9,11,25H,1-5,10H2
InChIKeyUDWGEWKPNDDKOG-UHFFFAOYSA-N
MW441.88 g/mol
LogP4.02
Rot. Bonds5

About azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone

azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone (PubChem CID 159265145) has the molecular formula C20H18ClF2NO4S and a molecular weight of 441.88 g/mol. Its IUPAC name is azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
PubChem CID159265145
Molecular FormulaC20H18ClF2NO4S
Molecular Weight441.88 g/mol
Exact Mass441.06
IUPAC Nameazetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(C3CC3)c(F)cc2F)c1)N1CCC1
InChIInChI=1S/C20H18ClF2NO4S/c21-15-7-12(20(26)24-4-1-5-24)8-18(19(15)25)29(27,28)10-13-6-14(11-2-3-11)17(23)9-16(13)22/h6-9,11,25H,1-5,10H2
InChIKeyUDWGEWKPNDDKOG-UHFFFAOYSA-N
XLogP4.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 159695185
[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 159352050
2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
CID 159486905
azetidin-1-yl-[3-chloro-4-hydroxy-5-[(4-phenyl-2-pyridinyl)methylsulfonyl]phenyl]methanone
CID 158268720
3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545871
azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
CID 158982249
5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
CID 81291287
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
[4-[(4-cyclopropyl-3-fluoroanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 119047392
5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide
CID 167577592

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone?
The IUPAC name of azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone (CID 159265145) is azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone?
The canonical SMILES for azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone is O=C(c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(C3CC3)c(F)cc2F)c1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone?
The InChIKey is UDWGEWKPNDDKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO4S/c21-15-7-12(20(26)24-4-1-5-24)8-18(19(15)25)29(27,28)10-13-6-14(11-2-3-11)17(23)9-16(13)22/h6-9,11,25H,1-5,10H2.
What are the key properties of azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone?
azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone has a molecular weight of 441.88 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone is sourced from PubChem (CID 159265145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).