ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

C20H23NO4S — CID 15425088

IUPACethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccc(C)cc2CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-4-25-20(22)19-18-10-7-15(3)13-16(18)11-12-21(19)26(23,24)17-8-5-14(2)6-9-17/h5-10,13,19H,4,11-12H2,1-3H3
InChIKeyKAFCKAPWNLTZSP-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.15
Rot. Bonds4

About ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 15425088) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID15425088
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccc(C)cc2CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-4-25-20(22)19-18-10-7-15(3)13-16(18)11-12-21(19)26(23,24)17-8-5-14(2)6-9-17/h5-10,13,19H,4,11-12H2,1-3H3
InChIKeyKAFCKAPWNLTZSP-UHFFFAOYSA-N
XLogP3.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 15425088) is ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2ccc(C)cc2CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is KAFCKAPWNLTZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-25-20(22)19-18-10-7-15(3)13-16(18)11-12-21(19)26(23,24)17-8-5-14(2)6-9-17/h5-10,13,19H,4,11-12H2,1-3H3.
What are the key properties of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 15425088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).