(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H25N3O4S — CID 41093802

IUPAC(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1
InChIInChI=1S/C25H25N3O4S/c1-27(2)33(31,32)22-14-8-13-21(16-22)26-24(29)23-15-19-11-6-7-12-20(19)17-28(23)25(30)18-9-4-3-5-10-18/h3-14,16,23H,15,17H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyYXUJXOYHARGSOJ-QHCPKHFHSA-N
MW463.56 g/mol
LogP3.14
Rot. Bonds5

About (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41093802) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41093802
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1
InChIInChI=1S/C25H25N3O4S/c1-27(2)33(31,32)22-14-8-13-21(16-22)26-24(29)23-15-19-11-6-7-12-20(19)17-28(23)25(30)18-9-4-3-5-10-18/h3-14,16,23H,15,17H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyYXUJXOYHARGSOJ-QHCPKHFHSA-N
XLogP3.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2480971
(3R)-2-benzoyl-N-(2,3-dihydro-1H-inden-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2127218
2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55416137
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 26002873
methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40842914
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 52522731
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25387287

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41093802) is (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1.
What is the InChIKey of (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YXUJXOYHARGSOJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-27(2)33(31,32)22-14-8-13-21(16-22)26-24(29)23-15-19-11-6-7-12-20(19)17-28(23)25(30)18-9-4-3-5-10-18/h3-14,16,23H,15,17H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41093802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).