methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate

C30H29NO6S2 — CID 102052910

IUPACmethyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H](S(=O)(=O)c2ccc(C)cc2)c2cc3ccccc3cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29NO6S2/c1-20-9-13-25(14-10-20)38(33,34)28-27-18-23-8-6-5-7-22(23)17-24(27)19-31(30(28,3)29(32)37-4)39(35,36)26-15-11-21(2)12-16-26/h5-18,28H,19H2,1-4H3/t28-,30+/m0/s1
InChIKeyOCVYHJMCCFOGJU-MFMCTBQISA-N
MW563.70 g/mol
LogP5.11
Rot. Bonds5

About methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate

methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate (PubChem CID 102052910) has the molecular formula C30H29NO6S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate
PubChem CID102052910
Molecular FormulaC30H29NO6S2
Molecular Weight563.70 g/mol
Exact Mass563.14
IUPAC Namemethyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H](S(=O)(=O)c2ccc(C)cc2)c2cc3ccccc3cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29NO6S2/c1-20-9-13-25(14-10-20)38(33,34)28-27-18-23-8-6-5-7-22(23)17-24(27)19-31(30(28,3)29(32)37-4)39(35,36)26-15-11-21(2)12-16-26/h5-18,28H,19H2,1-4H3/t28-,30+/m0/s1
InChIKeyOCVYHJMCCFOGJU-MFMCTBQISA-N
XLogP5.11
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate 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

methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
CID 135069160
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate
CID 164665972
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate
CID 67603659
trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
CID 139187578

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate (CID 102052910) is methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate is COC(=O)[C@@]1(C)[C@@H](S(=O)(=O)c2ccc(C)cc2)c2cc3ccccc3cc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate?
The InChIKey is OCVYHJMCCFOGJU-MFMCTBQISA-N. The full InChI is InChI=1S/C30H29NO6S2/c1-20-9-13-25(14-10-20)38(33,34)28-27-18-23-8-6-5-7-22(23)17-24(27)19-31(30(28,3)29(32)37-4)39(35,36)26-15-11-21(2)12-16-26/h5-18,28H,19H2,1-4H3/t28-,30+/m0/s1.
What are the key properties of methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate?
methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-methyl-2,4-bis-(4-methylphenyl)sulfonyl-1,4-dihydrobenzo[g]isoquinoline-3-carboxylate is sourced from PubChem (CID 102052910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).