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

C18H19NO4S — CID 15185254

IUPACethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-2-23-18(20)17-16-11-7-6-8-14(16)12-13-19(17)24(21,22)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3
InChIKeyWFBSZNCPUCJLFW-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.54
Rot. Bonds4

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

ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 15185254) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID15185254
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-2-23-18(20)17-16-11-7-6-8-14(16)12-13-19(17)24(21,22)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3
InChIKeyWFBSZNCPUCJLFW-UHFFFAOYSA-N
XLogP2.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 15185254) is ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2ccccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is WFBSZNCPUCJLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-23-18(20)17-16-11-7-6-8-14(16)12-13-19(17)24(21,22)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 15185254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).