2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

C23H28FNO3S — CID 121192549

IUPAC2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C23H28FNO3S/c1-23(2,3)18-10-8-17(9-11-18)16-22(26)25-13-12-21(29(27,28)15-14-25)19-6-4-5-7-20(19)24/h4-11,21H,12-16H2,1-3H3
InChIKeyRYGCWXFHOYHTLV-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.05
Rot. Bonds3

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

2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (PubChem CID 121192549) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
PubChem CID121192549
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C23H28FNO3S/c1-23(2,3)18-10-8-17(9-11-18)16-22(26)25-13-12-21(29(27,28)15-14-25)19-6-4-5-7-20(19)24/h4-11,21H,12-16H2,1-3H3
InChIKeyRYGCWXFHOYHTLV-UHFFFAOYSA-N
XLogP4.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 121192259
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104424
(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192290
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
(E)-3-(3,4-dimethoxyphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 119104395
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 121192349

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (CID 121192549) is 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is CC(C)(C)c1ccc(CC(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The InChIKey is RYGCWXFHOYHTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-23(2,3)18-10-8-17(9-11-18)16-22(26)25-13-12-21(29(27,28)15-14-25)19-6-4-5-7-20(19)24/h4-11,21H,12-16H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone has a molecular weight of 417.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 121192549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).