5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C13H15ClN3O2S+ — CID 139490785

IUPAC5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESC[n+]1ccn(S(=O)(=O)N2CCc3c(Cl)cccc3C2)c1
InChIInChI=1S/C13H15ClN3O2S/c1-15-7-8-17(10-15)20(18,19)16-6-5-12-11(9-16)3-2-4-13(12)14/h2-4,7-8,10H,5-6,9H2,1H3/q+1
InChIKeyYYDNSQGMUJFBME-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.12
Rot. Bonds2

About 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 139490785) has the molecular formula C13H15ClN3O2S+ and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID139490785
Molecular FormulaC13H15ClN3O2S+
Molecular Weight312.80 g/mol
Exact Mass312.06
IUPAC Name5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESC[n+]1ccn(S(=O)(=O)N2CCc3c(Cl)cccc3C2)c1
InChIInChI=1S/C13H15ClN3O2S/c1-15-7-8-17(10-15)20(18,19)16-6-5-12-11(9-16)3-2-4-13(12)14/h2-4,7-8,10H,5-6,9H2,1H3/q+1
InChIKeyYYDNSQGMUJFBME-UHFFFAOYSA-N
XLogP1.12
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline
CID 131928265
4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
CID 139490874
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557729
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylethanamine
CID 110456896
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
CID 55154595
2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017808
5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 128958622
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139491011
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523604

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 139490785) is 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is C[n+]1ccn(S(=O)(=O)N2CCc3c(Cl)cccc3C2)c1.
What is the InChIKey of 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is YYDNSQGMUJFBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN3O2S/c1-15-7-8-17(10-15)20(18,19)16-6-5-12-11(9-16)3-2-4-13(12)14/h2-4,7-8,10H,5-6,9H2,1H3/q+1.
What are the key properties of 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 312.80 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139490785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).