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

C18H18BrNO4S — CID 70694141

IUPACethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C18H18BrNO4S/c1-2-24-18(21)17-10-13-6-3-4-7-14(13)12-20(17)25(22,23)16-9-5-8-15(19)11-16/h3-9,11,17H,2,10,12H2,1H3
InChIKeyXRDDGMAKDOEIMF-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.13
Rot. Bonds4

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

ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70694141) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70694141
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Nameethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C18H18BrNO4S/c1-2-24-18(21)17-10-13-6-3-4-7-14(13)12-20(17)25(22,23)16-9-5-8-15(19)11-16/h3-9,11,17H,2,10,12H2,1H3
InChIKeyXRDDGMAKDOEIMF-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70694141) is ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XRDDGMAKDOEIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-2-24-18(21)17-10-13-6-3-4-7-14(13)12-20(17)25(22,23)16-9-5-8-15(19)11-16/h3-9,11,17H,2,10,12H2,1H3.
What are the key properties of ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 424.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70694141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).