methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate

C20H20FNO4S — CID 59323043

IUPACmethyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1Cc2c(F)cccc2C=C1Cc1ccccc1
InChIInChI=1S/C20H20FNO4S/c1-26-20(23)10-11-27(24,25)22-14-18-16(8-5-9-19(18)21)13-17(22)12-15-6-3-2-4-7-15/h2-9,13H,10-12,14H2,1H3
InChIKeySBVAHKLCEFVYTE-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.12
Rot. Bonds6

About methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate

methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate (PubChem CID 59323043) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate
PubChem CID59323043
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Namemethyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1Cc2c(F)cccc2C=C1Cc1ccccc1
InChIInChI=1S/C20H20FNO4S/c1-26-20(23)10-11-27(24,25)22-14-18-16(8-5-9-19(18)21)13-17(22)12-15-6-3-2-4-7-15/h2-9,13H,10-12,14H2,1H3
InChIKeySBVAHKLCEFVYTE-UHFFFAOYSA-N
XLogP3.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate (CID 59323043) is methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)N1Cc2c(F)cccc2C=C1Cc1ccccc1.
What is the InChIKey of methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
The InChIKey is SBVAHKLCEFVYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-26-20(23)10-11-27(24,25)22-14-18-16(8-5-9-19(18)21)13-17(22)12-15-6-3-2-4-7-15/h2-9,13H,10-12,14H2,1H3.
What are the key properties of methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate has a molecular weight of 389.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-benzyl-8-fluoro-1H-isoquinolin-2-yl)sulfonyl]propanoate is sourced from PubChem (CID 59323043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).