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

C25H26N2O5S — CID 94072267

IUPAC(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-17-8-11-21(12-9-17)33(29,30)27-16-19-7-5-4-6-18(19)14-22(27)25(28)26-20-10-13-23(31-2)24(15-20)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyNIPRUTFVZBOXFW-QFIPXVFZSA-N
MW466.56 g/mol
LogP3.77
Rot. Bonds6

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

(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 94072267) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID94072267
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-17-8-11-21(12-9-17)33(29,30)27-16-19-7-5-4-6-18(19)14-22(27)25(28)26-20-10-13-23(31-2)24(15-20)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyNIPRUTFVZBOXFW-QFIPXVFZSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2340093
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47007269
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 59109781
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 94072267) is (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NIPRUTFVZBOXFW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-8-11-21(12-9-17)33(29,30)27-16-19-7-5-4-6-18(19)14-22(27)25(28)26-20-10-13-23(31-2)24(15-20)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94072267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).