2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline

C20H21N3O4S2 — CID 134414576

IUPAC2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCn1ccnc1S(=O)(=O)N1CCc2cc(-c3cccc(S(C)(=O)=O)c3)ccc2C1
InChIInChI=1S/C20H21N3O4S2/c1-22-11-9-21-20(22)29(26,27)23-10-8-17-12-16(6-7-18(17)14-23)15-4-3-5-19(13-15)28(2,24)25/h3-7,9,11-13H,8,10,14H2,1-2H3
InChIKeyLAVXINJLSSIMEJ-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.24
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline

2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 134414576) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID134414576
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCn1ccnc1S(=O)(=O)N1CCc2cc(-c3cccc(S(C)(=O)=O)c3)ccc2C1
InChIInChI=1S/C20H21N3O4S2/c1-22-11-9-21-20(22)29(26,27)23-10-8-17-12-16(6-7-18(17)14-23)15-4-3-5-19(13-15)28(2,24)25/h3-7,9,11-13H,8,10,14H2,1-2H3
InChIKeyLAVXINJLSSIMEJ-UHFFFAOYSA-N
XLogP2.24
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline 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 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline (CID 134414576) is 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline is Cn1ccnc1S(=O)(=O)N1CCc2cc(-c3cccc(S(C)(=O)=O)c3)ccc2C1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LAVXINJLSSIMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-22-11-9-21-20(22)29(26,27)23-10-8-17-12-16(6-7-18(17)14-23)15-4-3-5-19(13-15)28(2,24)25/h3-7,9,11-13H,8,10,14H2,1-2H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline?
2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 431.54 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134414576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).