5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide

C24H23FN2O3S — CID 4088837

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide
SMILESCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C24H23FN2O3S/c1-16-6-5-7-17(2)23(16)26-24(28)21-14-20(10-11-22(21)25)31(29,30)27-13-12-18-8-3-4-9-19(18)15-27/h3-11,14H,12-13,15H2,1-2H3,(H,26,28)
InChIKeyQWWPYNZBXODQKG-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.44
Rot. Bonds4

About 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide

5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide (PubChem CID 4088837) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide
PubChem CID4088837
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide
SMILESCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C24H23FN2O3S/c1-16-6-5-7-17(2)23(16)26-24(28)21-14-20(10-11-22(21)25)31(29,30)27-13-12-18-8-3-4-9-19(18)15-27/h3-11,14H,12-13,15H2,1-2H3,(H,26,28)
InChIKeyQWWPYNZBXODQKG-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide (CID 4088837) is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide is Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
The InChIKey is QWWPYNZBXODQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-16-6-5-7-17(2)23(16)26-24(28)21-14-20(10-11-22(21)25)31(29,30)27-13-12-18-8-3-4-9-19(18)15-27/h3-11,14H,12-13,15H2,1-2H3,(H,26,28).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide has a molecular weight of 438.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,6-dimethylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 4088837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).