4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C18H21BrN2O4S2 — CID 16926647

IUPAC4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2C1
InChIInChI=1S/C18H21BrN2O4S2/c1-2-11-26(22,23)21-10-9-14-3-6-17(12-15(14)13-21)20-27(24,25)18-7-4-16(19)5-8-18/h3-8,12,20H,2,9-11,13H2,1H3
InChIKeyDMRWBTFBBKWRLH-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.35
Rot. Bonds6

About 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16926647) has the molecular formula C18H21BrN2O4S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16926647
Molecular FormulaC18H21BrN2O4S2
Molecular Weight473.41 g/mol
Exact Mass472.01
IUPAC Name4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2C1
InChIInChI=1S/C18H21BrN2O4S2/c1-2-11-26(22,23)21-10-9-14-3-6-17(12-15(14)13-21)20-27(24,25)18-7-4-16(19)5-8-18/h3-8,12,20H,2,9-11,13H2,1H3
InChIKeyDMRWBTFBBKWRLH-UHFFFAOYSA-N
XLogP3.35
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926681
methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
CID 71796561
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631
4-methoxy-3-methyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926652
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
4-ethoxy-3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926702
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16926551
2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926634
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide
CID 16926600

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16926647) is 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2C1.
What is the InChIKey of 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is DMRWBTFBBKWRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S2/c1-2-11-26(22,23)21-10-9-14-3-6-17(12-15(14)13-21)20-27(24,25)18-7-4-16(19)5-8-18/h3-8,12,20H,2,9-11,13H2,1H3.
What are the key properties of 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 473.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16926647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).