2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C17H17N3O2S — CID 110760272

IUPAC2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCn1cnc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C17H17N3O2S/c1-19-12-18-16-10-15(6-7-17(16)19)23(21,22)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJOCGRFYJMVEQJK-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.32
Rot. Bonds2

About 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110760272) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID110760272
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCn1cnc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C17H17N3O2S/c1-19-12-18-16-10-15(6-7-17(16)19)23(21,22)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJOCGRFYJMVEQJK-UHFFFAOYSA-N
XLogP2.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
CID 110760298
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-pyridinyl]hydrazine
CID 61004578
methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818613
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine
CID 516587
ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818643
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62149543
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796978
N-cyclopentyl-1-methylbenzimidazole-5-sulfonamide
CID 110760236

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 110760272) is 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cn1cnc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21.
What is the InChIKey of 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JOCGRFYJMVEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-19-12-18-16-10-15(6-7-17(16)19)23(21,22)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110760272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).