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

C25H25N3O4S — CID 18884730

IUPACN-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-17-7-13-23(14-8-17)33(31,32)28-16-20-6-4-3-5-19(20)15-24(28)25(30)27-22-11-9-21(10-12-22)26-18(2)29/h3-14,24H,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyBRGYOSFIPDHWPF-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.71
Rot. Bonds5

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

N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 18884730) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID18884730
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-17-7-13-23(14-8-17)33(31,32)28-16-20-6-4-3-5-19(20)15-24(28)25(30)27-22-11-9-21(10-12-22)26-18(2)29/h3-14,24H,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyBRGYOSFIPDHWPF-UHFFFAOYSA-N
XLogP3.71
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41130690
(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2340093
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47007269
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104
(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075334
(3S)-2-(4-methylphenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2491195
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 18884730) is N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BRGYOSFIPDHWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17-7-13-23(14-8-17)33(31,32)28-16-20-6-4-3-5-19(20)15-24(28)25(30)27-22-11-9-21(10-12-22)26-18(2)29/h3-14,24H,15-16H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.71, 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-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 18884730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).