4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline

C22H25N3O4S2 — CID 134414658

IUPAC4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline
SMILESCn1cnc(S(=O)(=O)N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3C(C)(C)C2)c1
InChIInChI=1S/C22H25N3O4S2/c1-22(2)14-25(31(28,29)21-13-24(3)15-23-21)12-18-9-8-17(11-20(18)22)16-6-5-7-19(10-16)30(4,26)27/h5-11,13,15H,12,14H2,1-4H3
InChIKeyMYDWLQWEFUVFKL-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.97
Rot. Bonds4

About 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline

4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline (PubChem CID 134414658) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline
PubChem CID134414658
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline
SMILESCn1cnc(S(=O)(=O)N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3C(C)(C)C2)c1
InChIInChI=1S/C22H25N3O4S2/c1-22(2)14-25(31(28,29)21-13-24(3)15-23-21)12-18-9-8-17(11-20(18)22)16-6-5-7-19(10-16)30(4,26)27/h5-11,13,15H,12,14H2,1-4H3
InChIKeyMYDWLQWEFUVFKL-UHFFFAOYSA-N
XLogP2.97
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline
CID 134414576
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
1-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20735186
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 97452726
4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343615
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149609
1-(1-methylimidazol-4-yl)sulfonylpiperazine;hydrochloride
CID 66934082
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-6-(3-methylphenyl)pyridine
CID 110249966
2-(3-chlorophenyl)-6-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810668
2-(1-methylimidazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718639

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline?
The IUPAC name of 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline (CID 134414658) is 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline.
What is the SMILES notation for 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline?
The canonical SMILES for 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline is Cn1cnc(S(=O)(=O)N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3C(C)(C)C2)c1.
What is the InChIKey of 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline?
The InChIKey is MYDWLQWEFUVFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-22(2)14-25(31(28,29)21-13-24(3)15-23-21)12-18-9-8-17(11-20(18)22)16-6-5-7-19(10-16)30(4,26)27/h5-11,13,15H,12,14H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline?
4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline has a molecular weight of 459.59 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6-(3-methylsulfonylphenyl)-1,3-dihydroisoquinoline is sourced from PubChem (CID 134414658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).