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

C30H28N2O4S — CID 2320240

IUPAC(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H28N2O4S/c1-22-11-17-28(18-12-22)37(34,35)32-20-25-10-6-5-9-24(25)19-29(32)30(33)31-26-13-15-27(16-14-26)36-21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3,(H,31,33)/t29-/m1/s1
InChIKeyKLFXIAOHMFMISF-GDLZYMKVSA-N
MW512.63 g/mol
LogP5.33
Rot. Bonds7

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

(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2320240) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2320240
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H28N2O4S/c1-22-11-17-28(18-12-22)37(34,35)32-20-25-10-6-5-9-24(25)19-29(32)30(33)31-26-13-15-27(16-14-26)36-21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3,(H,31,33)/t29-/m1/s1
InChIKeyKLFXIAOHMFMISF-GDLZYMKVSA-N
XLogP5.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2348475
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908475
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2340093
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
(3S)-N-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2377439

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2320240) is (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KLFXIAOHMFMISF-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-22-11-17-28(18-12-22)37(34,35)32-20-25-10-6-5-9-24(25)19-29(32)30(33)31-26-13-15-27(16-14-26)36-21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3,(H,31,33)/t29-/m1/s1.
What are the key properties of (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2320240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).