methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H19NO4S — CID 2946735

IUPACmethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-7-9-16(10-8-13)24(21,22)19-12-15-6-4-3-5-14(15)11-17(19)18(20)23-2/h3-10,17H,11-12H2,1-2H3
InChIKeyNNRYQRQOZGMFPS-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.28
Rot. Bonds3

About methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2946735) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2946735
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-7-9-16(10-8-13)24(21,22)19-12-15-6-4-3-5-14(15)11-17(19)18(20)23-2/h3-10,17H,11-12H2,1-2H3
InChIKeyNNRYQRQOZGMFPS-UHFFFAOYSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid
CID 444698
(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-[2-(4-Methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 5102479
2-(Naphthalene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3773165
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 4869828
Oxo-{(R)-2-[4-((E)-styryl)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinolin-3-yl}-acetic acid
CID 44300006
[(R)-2-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-oxo-acetic acid
CID 44300033
Oxo-{2-[4-((E)-styryl)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinolin-3-yl}-acetic acid
CID 44359746

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2946735) is methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NNRYQRQOZGMFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-7-9-16(10-8-13)24(21,22)19-12-15-6-4-3-5-14(15)11-17(19)18(20)23-2/h3-10,17H,11-12H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2946735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).