(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H32N2O5S — CID 26864527

IUPAC(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H32N2O5S/c1-4-5-6-9-14-25-24(27)21-15-18-10-7-8-11-19(18)17-26(21)32(28,29)20-12-13-22(30-2)23(16-20)31-3/h7-8,10-13,16,21H,4-6,9,14-15,17H2,1-3H3,(H,25,27)/t21-/m1/s1
InChIKeyMEBBLSIPBSUOHQ-OAQYLSRUSA-N
MW460.60 g/mol
LogP3.52
Rot. Bonds10

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

(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 26864527) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID26864527
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H32N2O5S/c1-4-5-6-9-14-25-24(27)21-15-18-10-7-8-11-19(18)17-26(21)32(28,29)20-12-13-22(30-2)23(16-20)31-3/h7-8,10-13,16,21H,4-6,9,14-15,17H2,1-3H3,(H,25,27)/t21-/m1/s1
InChIKeyMEBBLSIPBSUOHQ-OAQYLSRUSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-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

3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 59109781
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
CID 20793839
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013153
(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 26864527) is (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MEBBLSIPBSUOHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-4-5-6-9-14-25-24(27)21-15-18-10-7-8-11-19(18)17-26(21)32(28,29)20-12-13-22(30-2)23(16-20)31-3/h7-8,10-13,16,21H,4-6,9,14-15,17H2,1-3H3,(H,25,27)/t21-/m1/s1.
What are the key properties of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 26864527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).