3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one

C20H19ClF3NO4S — CID 90593432

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C20H19ClF3NO4S/c1-29-14-4-6-15(7-5-14)30(27,28)16-11-25(12-16)19(26)9-3-13-2-8-18(21)17(10-13)20(22,23)24/h2,4-8,10,16H,3,9,11-12H2,1H3
InChIKeyZRFXXWMTWZANMT-UHFFFAOYSA-N
MW461.89 g/mol
LogP3.98
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one (PubChem CID 90593432) has the molecular formula C20H19ClF3NO4S and a molecular weight of 461.89 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
PubChem CID90593432
Molecular FormulaC20H19ClF3NO4S
Molecular Weight461.89 g/mol
Exact Mass461.07
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C20H19ClF3NO4S/c1-29-14-4-6-15(7-5-14)30(27,28)16-11-25(12-16)19(26)9-3-13-2-8-18(21)17(10-13)20(22,23)24/h2,4-8,10,16H,3,9,11-12H2,1H3
InChIKeyZRFXXWMTWZANMT-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814479
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one
CID 90594958
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)sulfonylpiperidine
CID 90592088
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
CID 90594938
3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)sulfonylazetidine-1-carboxamide
CID 90593590

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one (CID 90593432) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one is COc1ccc(S(=O)(=O)C2CN(C(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
The InChIKey is ZRFXXWMTWZANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO4S/c1-29-14-4-6-15(7-5-14)30(27,28)16-11-25(12-16)19(26)9-3-13-2-8-18(21)17(10-13)20(22,23)24/h2,4-8,10,16H,3,9,11-12H2,1H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one has a molecular weight of 461.89 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one is sourced from PubChem (CID 90593432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).