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

C19H20FNO6S2 — CID 121192657

IUPACmethyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C19H20FNO6S2/c1-27-19(22)14-6-8-15(9-7-14)29(25,26)21-11-10-18(28(23,24)13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyUSNASZNDOSSQDH-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.16
Rot. Bonds4

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

methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate (PubChem CID 121192657) has the molecular formula C19H20FNO6S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
PubChem CID121192657
Molecular FormulaC19H20FNO6S2
Molecular Weight441.50 g/mol
Exact Mass441.07
IUPAC Namemethyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C19H20FNO6S2/c1-27-19(22)14-6-8-15(9-7-14)29(25,26)21-11-10-18(28(23,24)13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyUSNASZNDOSSQDH-UHFFFAOYSA-N
XLogP2.16
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 121192664
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601
2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile
CID 121192716
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830613
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate (CID 121192657) is methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1.
What is the InChIKey of methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate?
The InChIKey is USNASZNDOSSQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S2/c1-27-19(22)14-6-8-15(9-7-14)29(25,26)21-11-10-18(28(23,24)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)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate?
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate has a molecular weight of 441.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate is sourced from PubChem (CID 121192657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).