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

C18H17ClFNO3S — CID 121192323

IUPAC(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C18H17ClFNO3S/c19-14-7-5-13(6-8-14)18(22)21-10-9-17(25(23,24)12-11-21)15-3-1-2-4-16(15)20/h1-8,17H,9-12H2
InChIKeyCGISFMWDRSYNIC-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.48
Rot. Bonds2

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

(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 121192323) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID121192323
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Name(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C18H17ClFNO3S/c19-14-7-5-13(6-8-14)18(22)21-10-9-17(25(23,24)12-11-21)15-3-1-2-4-16(15)20/h1-8,17H,9-12H2
InChIKeyCGISFMWDRSYNIC-UHFFFAOYSA-N
XLogP3.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
[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]-(2,6-difluorophenyl)methanone
CID 121021596
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192399
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 121192323) is (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is CGISFMWDRSYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c19-14-7-5-13(6-8-14)18(22)21-10-9-17(25(23,24)12-11-21)15-3-1-2-4-16(15)20/h1-8,17H,9-12H2.
What are the key properties of (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 381.86 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 121192323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).