N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide

C18H17BrN2O2S — CID 3573164

IUPACN-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C18H17BrN2O2S/c1-12(2)13-6-7-17(16(19)10-13)21-24(22,23)18-5-3-4-14-11-20-9-8-15(14)18/h3-12,21H,1-2H3
InChIKeyCTBVOXYSPGPRGD-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.92
Rot. Bonds4

About N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide

N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide (PubChem CID 3573164) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide
PubChem CID3573164
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C18H17BrN2O2S/c1-12(2)13-6-7-17(16(19)10-13)21-24(22,23)18-5-3-4-14-11-20-9-8-15(14)18/h3-12,21H,1-2H3
InChIKeyCTBVOXYSPGPRGD-UHFFFAOYSA-N
XLogP4.92
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
CID 3817645
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
N-(2-bromo-4-propan-2-ylphenyl)-3-methylbenzenesulfonamide
CID 3871398
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
N-(4-methyl-3-pyridinyl)naphthalene-1-sulfonamide
CID 115685376
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide
CID 25049723
2-hydroxy-N-isoquinolin-5-ylbenzenesulfonamide
CID 81235485
N-(3-tert-butyl-1-methylpyrazol-5-yl)isoquinoline-5-sulfonamide
CID 25048684
N-(6-chloro-2-pyridinyl)isoquinoline-5-sulfonamide
CID 104821384
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide (CID 3573164) is N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide is CC(C)c1ccc(NS(=O)(=O)c2cccc3cnccc23)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide?
The InChIKey is CTBVOXYSPGPRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12(2)13-6-7-17(16(19)10-13)21-24(22,23)18-5-3-4-14-11-20-9-8-15(14)18/h3-12,21H,1-2H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide?
N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide has a molecular weight of 405.32 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 3573164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).