(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H23N3O4S — CID 25387287

IUPAC(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1
InChIInChI=1S/C24H23N3O4S/c1-26(20-9-3-2-4-10-20)32(30,31)21-13-11-17(12-14-21)24(29)27-16-19-8-6-5-7-18(19)15-22(27)23(25)28/h2-14,22H,15-16H2,1H3,(H2,25,28)/t22-/m1/s1
InChIKeyTXGIJDYKSHWXPH-JOCHJYFZSA-N
MW449.53 g/mol
LogP2.56
Rot. Bonds5

About (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 25387287) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID25387287
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1
InChIInChI=1S/C24H23N3O4S/c1-26(20-9-3-2-4-10-20)32(30,31)21-13-11-17(12-14-21)24(29)27-16-19-8-6-5-7-18(19)15-22(27)23(25)28/h2-14,22H,15-16H2,1H3,(H2,25,28)/t22-/m1/s1
InChIKeyTXGIJDYKSHWXPH-JOCHJYFZSA-N
XLogP2.56
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
4-(4-aminopiperidine-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 119375145
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868099
methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40842914
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 25387287) is (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1.
What is the InChIKey of (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is TXGIJDYKSHWXPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-26(20-9-3-2-4-10-20)32(30,31)21-13-11-17(12-14-21)24(29)27-16-19-8-6-5-7-18(19)15-22(27)23(25)28/h2-14,22H,15-16H2,1H3,(H2,25,28)/t22-/m1/s1.
What are the key properties of (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25387287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).