2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

C19H18ClF2NO3S — CID 121192548

IUPAC2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H18ClF2NO3S/c20-15-5-3-7-17(22)14(15)12-19(24)23-9-8-18(27(25,26)11-10-23)13-4-1-2-6-16(13)21/h1-7,18H,8-12H2
InChIKeyWLWTWQCKJBDYLS-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.55
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (PubChem CID 121192548) has the molecular formula C19H18ClF2NO3S and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
PubChem CID121192548
Molecular FormulaC19H18ClF2NO3S
Molecular Weight413.87 g/mol
Exact Mass413.07
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H18ClF2NO3S/c20-15-5-3-7-17(22)14(15)12-19(24)23-9-8-18(27(25,26)11-10-23)13-4-1-2-6-16(13)21/h1-7,18H,8-12H2
InChIKeyWLWTWQCKJBDYLS-UHFFFAOYSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone with MolForge

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone
CID 129357526
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192549
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 121192259
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 106838886
2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
CID 37416921
(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192290
1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192399
2-(2-chloro-6-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 78785496

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (CID 121192548) is 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The InChIKey is WLWTWQCKJBDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO3S/c20-15-5-3-7-17(22)14(15)12-19(24)23-9-8-18(27(25,26)11-10-23)13-4-1-2-6-16(13)21/h1-7,18H,8-12H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone has a molecular weight of 413.87 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 121192548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).