[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone

C18H16ClF2NO3S — CID 121021596

IUPAC[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C18H16ClF2NO3S/c19-13-5-2-1-4-12(13)16-8-9-22(10-11-26(16,24)25)18(23)17-14(20)6-3-7-15(17)21/h1-7,16H,8-11H2
InChIKeyAASRCZBXQPGUMX-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.62
Rot. Bonds2

About [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone (PubChem CID 121021596) has the molecular formula C18H16ClF2NO3S and a molecular weight of 399.85 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
PubChem CID121021596
Molecular FormulaC18H16ClF2NO3S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C18H16ClF2NO3S/c19-13-5-2-1-4-12(13)16-8-9-22(10-11-26(16,24)25)18(23)17-14(20)6-3-7-15(17)21/h1-7,16H,8-11H2
InChIKeyAASRCZBXQPGUMX-UHFFFAOYSA-N
XLogP3.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 121021611
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methylthiophen-2-yl)methanone
CID 119104448
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-thiophen-2-ylphenyl)methanone
CID 119104459
[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 121192958

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone (CID 121021596) is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone is O=C(c1c(F)cccc1F)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is AASRCZBXQPGUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO3S/c19-13-5-2-1-4-12(13)16-8-9-22(10-11-26(16,24)25)18(23)17-14(20)6-3-7-15(17)21/h1-7,16H,8-11H2.
What are the key properties of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone?
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 399.85 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 121021596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).