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

C19H19F2NO3S2 — CID 121192017

IUPAC[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C19H19F2NO3S2/c20-19(21)26-16-9-5-4-8-15(16)18(23)22-11-10-17(27(24,25)13-12-22)14-6-2-1-3-7-14/h1-9,17,19H,10-13H2
InChIKeyFSRRFSWGFLEWKP-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.00
Rot. Bonds4

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

[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 121192017) has the molecular formula C19H19F2NO3S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID121192017
Molecular FormulaC19H19F2NO3S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C19H19F2NO3S2/c20-19(21)26-16-9-5-4-8-15(16)18(23)22-11-10-17(27(24,25)13-12-22)14-6-2-1-3-7-14/h1-9,17,19H,10-13H2
InChIKeyFSRRFSWGFLEWKP-UHFFFAOYSA-N
XLogP4.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 121192039
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 129357238
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191876
[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63106593
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (CID 121192017) is [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is O=C(c1ccccc1SC(F)F)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is FSRRFSWGFLEWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S2/c20-19(21)26-16-9-5-4-8-15(16)18(23)22-11-10-17(27(24,25)13-12-22)14-6-2-1-3-7-14/h1-9,17,19H,10-13H2.
What are the key properties of [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 411.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121192017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).