5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide

C21H19FN2O4S — CID 16944032

IUPAC5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2
InChIInChI=1S/C21H19FN2O4S/c1-14-4-6-17(22)12-20(14)29(26,27)23-18-7-5-15-8-9-24(13-16(15)11-18)21(25)19-3-2-10-28-19/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyVCZOUOXKEYSRIH-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.73
Rot. Bonds4

About 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide

5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide (PubChem CID 16944032) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
PubChem CID16944032
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2
InChIInChI=1S/C21H19FN2O4S/c1-14-4-6-17(22)12-20(14)29(26,27)23-18-7-5-15-8-9-24(13-16(15)11-18)21(25)19-3-2-10-28-19/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyVCZOUOXKEYSRIH-UHFFFAOYSA-N
XLogP3.73
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide (CID 16944032) is 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2.
What is the InChIKey of 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide?
The InChIKey is VCZOUOXKEYSRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-14-4-6-17(22)12-20(14)29(26,27)23-18-7-5-15-8-9-24(13-16(15)11-18)21(25)19-3-2-10-28-19/h2-7,10-12,23H,8-9,13H2,1H3.
What are the key properties of 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide?
5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide has a molecular weight of 414.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 16944032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).