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

C19H21NO4S — CID 50925116

IUPACethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(21)18-12-15-6-4-5-7-16(15)13-20(18)25(22,23)17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3
InChIKeyDMHYCJSPFSKPPL-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.67
Rot. Bonds4

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

ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 50925116) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID50925116
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(21)18-12-15-6-4-5-7-16(15)13-20(18)25(22,23)17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3
InChIKeyDMHYCJSPFSKPPL-UHFFFAOYSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 50925116) is ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DMHYCJSPFSKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-24-19(21)18-12-15-6-4-5-7-16(15)13-20(18)25(22,23)17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 50925116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).