3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

C24H23FN2O4S — CID 4050841

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C24H23FN2O4S/c1-2-31-21-10-8-20(9-11-21)26-24(28)18-7-12-22(25)23(15-18)32(29,30)27-14-13-17-5-3-4-6-19(17)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyVTIMNQNEGTUFEQ-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.22
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide (PubChem CID 4050841) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
PubChem CID4050841
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C24H23FN2O4S/c1-2-31-21-10-8-20(9-11-21)26-24(28)18-7-12-22(25)23(15-18)32(29,30)27-14-13-17-5-3-4-6-19(17)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyVTIMNQNEGTUFEQ-UHFFFAOYSA-N
XLogP4.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide (CID 4050841) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide is CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
The InChIKey is VTIMNQNEGTUFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-2-31-21-10-8-20(9-11-21)26-24(28)18-7-12-22(25)23(15-18)32(29,30)27-14-13-17-5-3-4-6-19(17)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide has a molecular weight of 454.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide is sourced from PubChem (CID 4050841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).