(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone

C19H18F3NO4S — CID 121192039

IUPAC(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)27-16-9-5-4-8-15(16)18(24)23-11-10-17(28(25,26)13-12-23)14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyPLZVAAFGOFQHIA-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.59
Rot. Bonds3

About (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 121192039) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID121192039
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)27-16-9-5-4-8-15(16)18(24)23-11-10-17(28(25,26)13-12-23)14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyPLZVAAFGOFQHIA-UHFFFAOYSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121192017
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 129357238
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone (CID 121192039) is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is PLZVAAFGOFQHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c20-19(21,22)27-16-9-5-4-8-15(16)18(24)23-11-10-17(28(25,26)13-12-23)14-6-2-1-3-7-14/h1-9,17H,10-13H2.
What are the key properties of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone?
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 413.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 121192039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).