methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate

C28H30N2O5S — CID 155157670

IUPACmethyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C28H30N2O5S/c1-18-12-19(2)26(20(3)13-18)36(33,34)30-17-24-10-6-5-9-22(24)15-25(30)27(31)29-16-21-8-7-11-23(14-21)28(32)35-4/h5-14,25H,15-17H2,1-4H3,(H,29,31)
InChIKeyPUTFSGJAFXFCCR-UHFFFAOYSA-N
MW506.62 g/mol
LogP3.83
Rot. Bonds6

About methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate

methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate (PubChem CID 155157670) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
PubChem CID155157670
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Namemethyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C28H30N2O5S/c1-18-12-19(2)26(20(3)13-18)36(33,34)30-17-24-10-6-5-9-22(24)15-25(30)27(31)29-16-21-8-7-11-23(14-21)28(32)35-4/h5-14,25H,15-17H2,1-4H3,(H,29,31)
InChIKeyPUTFSGJAFXFCCR-UHFFFAOYSA-N
XLogP3.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091394
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 161221916
3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 159892506
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
CID 134944324
3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 161081578
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate (CID 155157670) is methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate?
The InChIKey is PUTFSGJAFXFCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-18-12-19(2)26(20(3)13-18)36(33,34)30-17-24-10-6-5-9-22(24)15-25(30)27(31)29-16-21-8-7-11-23(14-21)28(32)35-4/h5-14,25H,15-17H2,1-4H3,(H,29,31).
What are the key properties of methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate?
methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate has a molecular weight of 506.62 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 155157670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).