N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H22FN3O4S — CID 3406104

IUPACN-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O4S/c1-16(29)26-19-10-12-20(13-11-19)27-24(30)22-14-17-6-2-3-7-18(17)15-28(22)33(31,32)23-9-5-4-8-21(23)25/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyVKKTXSYFKJVPLW-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.54
Rot. Bonds5

About N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3406104) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3406104
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC NameN-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O4S/c1-16(29)26-19-10-12-20(13-11-19)27-24(30)22-14-17-6-2-3-7-18(17)15-28(22)33(31,32)23-9-5-4-8-21(23)25/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyVKKTXSYFKJVPLW-UHFFFAOYSA-N
XLogP3.54
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
(3R)-2-(2-fluorophenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2395743
2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4281540
(3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2471075
(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2415548
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048
(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41130690
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
2-(2,5-dimethoxyphenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2970176
2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4880569

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3406104) is N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VKKTXSYFKJVPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-16(29)26-19-10-12-20(13-11-19)27-24(30)22-14-17-6-2-3-7-18(17)15-28(22)33(31,32)23-9-5-4-8-21(23)25/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3406104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).