4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide

C18H21BrN2O4S — CID 154873477

IUPAC4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide
SMILESCc1cc2c(cc1Br)CN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)CC2
InChIInChI=1S/C18H21BrN2O4S/c1-11-7-13-5-6-21(10-14(13)8-16(11)19)18(22)15-9-17(25-12(15)2)26(23,24)20(3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyAERQIKGKHZHEOI-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.11
Rot. Bonds3

About 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide

4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide (PubChem CID 154873477) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide.

Molecular Properties

Compound Name4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide
PubChem CID154873477
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Name4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide
SMILESCc1cc2c(cc1Br)CN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)CC2
InChIInChI=1S/C18H21BrN2O4S/c1-11-7-13-5-6-21(10-14(13)8-16(11)19)18(22)15-9-17(25-12(15)2)26(23,24)20(3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyAERQIKGKHZHEOI-UHFFFAOYSA-N
XLogP3.11
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide with MolForge

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Related Compounds

5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid
CID 2736868
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide
CID 119639521
4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-N,N,5-trimethylfuran-2-sulfonamide;hydrochloride
CID 119648455
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-N,N,5-trimethylfuran-2-sulfonamide;hydrochloride
CID 119625506
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212
1-[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113960
(2-amino-2,3-dihydro-1H-inden-5-yl)-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166343234
N-(3-aminopropyl)-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide;hydrochloride
CID 119409085
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
(4-bromo-3-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115771056

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide?
The IUPAC name of 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide (CID 154873477) is 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide.
What is the SMILES notation for 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide?
The canonical SMILES for 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide is Cc1cc2c(cc1Br)CN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)CC2.
What is the InChIKey of 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide?
The InChIKey is AERQIKGKHZHEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-11-7-13-5-6-21(10-14(13)8-16(11)19)18(22)15-9-17(25-12(15)2)26(23,24)20(3)4/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide?
4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide has a molecular weight of 441.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,5-trimethylfuran-2-sulfonamide is sourced from PubChem (CID 154873477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).