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

C24H23FN2O3S — CID 4279790

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
SMILESCc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2F)c1
InChIInChI=1S/C24H23FN2O3S/c1-16-7-8-17(2)23(13-16)26-24(28)21-14-20(9-10-22(21)25)31(29,30)27-12-11-18-5-3-4-6-19(18)15-27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28)
InChIKeyBEHSIEWGZNUIMU-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.44
Rot. Bonds4

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

5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide (PubChem CID 4279790) 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-(2,5-dimethylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
PubChem CID4279790
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
SMILESCc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2F)c1
InChIInChI=1S/C24H23FN2O3S/c1-16-7-8-17(2)23(13-16)26-24(28)21-14-20(9-10-22(21)25)31(29,30)27-12-11-18-5-3-4-6-19(18)15-27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28)
InChIKeyBEHSIEWGZNUIMU-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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Related Compounds

N-(2,5-dimethylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 2596699
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 16553055
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7695778
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
CID 18892858
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
2-bromo-N-(2-fluoro-5-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26881892
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55604009
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
CID 55646962
N-(2,5-dimethylphenyl)-2-fluoro-5-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 3476916

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide (CID 4279790) is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide is Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2F)c1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide?
The InChIKey is BEHSIEWGZNUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-16-7-8-17(2)23(13-16)26-24(28)21-14-20(9-10-22(21)25)31(29,30)27-12-11-18-5-3-4-6-19(18)15-27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide?
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-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-(2,5-dimethylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 4279790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).