[1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C22H20FNO4S2 — CID 18188731

IUPAC[1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCCS(=O)c1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIInChI=1S/C22H20FNO4S2/c1-2-29(25)20-8-4-7-19-21(20)17-10-9-14(13-30(24,26)27)11-18(17)22(28-19)15-5-3-6-16(23)12-15/h3-12,22H,2,13H2,1H3,(H2,24,26,27)
InChIKeyCXVREGSPFYHKHR-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.89
Rot. Bonds5

About [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188731) has the molecular formula C22H20FNO4S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188731
Molecular FormulaC22H20FNO4S2
Molecular Weight445.54 g/mol
Exact Mass445.08
IUPAC Name[1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCCS(=O)c1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIInChI=1S/C22H20FNO4S2/c1-2-29(25)20-8-4-7-19-21(20)17-10-9-14(13-30(24,26)27)11-18(17)22(28-19)15-5-3-6-16(23)12-15/h3-12,22H,2,13H2,1H3,(H2,24,26,27)
InChIKeyCXVREGSPFYHKHR-UHFFFAOYSA-N
XLogP3.89
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188731) is [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is CCS(=O)c1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(F)c1)O2.
What is the InChIKey of [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is CXVREGSPFYHKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S2/c1-2-29(25)20-8-4-7-19-21(20)17-10-9-14(13-30(24,26)27)11-18(17)22(28-19)15-5-3-6-16(23)12-15/h3-12,22H,2,13H2,1H3,(H2,24,26,27).
What are the key properties of [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).