methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate

C19H20FNO4S2 — CID 90630467

IUPACmethyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCSC(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FNO4S2/c1-25-19(22)14-6-8-15(9-7-14)27(23,24)21-11-10-18(26-13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyAWDLKPBLYYYEQX-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate

methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate (PubChem CID 90630467) has the molecular formula C19H20FNO4S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
PubChem CID90630467
Molecular FormulaC19H20FNO4S2
Molecular Weight409.50 g/mol
Exact Mass409.08
IUPAC Namemethyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCSC(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FNO4S2/c1-25-19(22)14-6-8-15(9-7-14)27(23,24)21-11-10-18(26-13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyAWDLKPBLYYYEQX-UHFFFAOYSA-N
XLogP3.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
CID 90633090
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole
CID 90630510
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate (CID 90630467) is methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCSC(c3ccccc3F)CC2)cc1.
What is the InChIKey of methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate?
The InChIKey is AWDLKPBLYYYEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S2/c1-25-19(22)14-6-8-15(9-7-14)27(23,24)21-11-10-18(26-13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3.
What are the key properties of methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate?
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate has a molecular weight of 409.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate is sourced from PubChem (CID 90630467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).