5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide

C24H23FN2O4S — CID 4074589

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide
SMILESCCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2F)cc1
InChIInChI=1S/C24H23FN2O4S/c1-2-31-20-9-7-19(8-10-20)26-24(28)22-15-21(11-12-23(22)25)32(29,30)27-14-13-17-5-3-4-6-18(17)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyGVFVQFVIVIXGGT-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.22
Rot. Bonds6

About 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide

5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide (PubChem CID 4074589) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide
PubChem CID4074589
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide
SMILESCCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2F)cc1
InChIInChI=1S/C24H23FN2O4S/c1-2-31-20-9-7-19(8-10-20)26-24(28)22-15-21(11-12-23(22)25)32(29,30)27-14-13-17-5-3-4-6-18(17)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyGVFVQFVIVIXGGT-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 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide (CID 4074589) is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide is CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2F)cc1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide?
The InChIKey is GVFVQFVIVIXGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-2-31-20-9-7-19(8-10-20)26-24(28)22-15-21(11-12-23(22)25)32(29,30)27-14-13-17-5-3-4-6-18(17)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide?
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-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 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide is sourced from PubChem (CID 4074589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).