N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide

C22H17BrN2O2S — CID 72724310

IUPACN-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-c2nccc3ccccc23)cc1
InChIInChI=1S/C22H17BrN2O2S/c1-15-6-9-18(10-7-15)28(26,27)25-21-14-17(23)8-11-20(21)22-19-5-3-2-4-16(19)12-13-24-22/h2-14,25H,1H3
InChIKeyHEZGSCZUZPFHBL-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.77
Rot. Bonds4

About N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide

N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide (PubChem CID 72724310) has the molecular formula C22H17BrN2O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide
PubChem CID72724310
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC NameN-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-c2nccc3ccccc23)cc1
InChIInChI=1S/C22H17BrN2O2S/c1-15-6-9-18(10-7-15)28(26,27)25-21-14-17(23)8-11-20(21)22-19-5-3-2-4-16(19)12-13-24-22/h2-14,25H,1H3
InChIKeyHEZGSCZUZPFHBL-UHFFFAOYSA-N
XLogP5.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-isoquinolin-1-ylnaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 72724173
N-(5-bromo-2-ethylphenyl)-4-methylbenzenesulfonamide
CID 169372007
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-(5-bromoquinolin-8-yl)-4-methylbenzenesulfonamide
CID 1380885
4-methyl-N-[2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 101406239
N-(5-bromo-2-methylphenyl)-4-phenylbenzenesulfonamide
CID 4677884
4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 5259114
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
N-(5-bromopyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 11001969
N-[5-bromo-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzenesulfonamide
CID 75458763
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130060

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide (CID 72724310) is N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-c2nccc3ccccc23)cc1.
What is the InChIKey of N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is HEZGSCZUZPFHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-15-6-9-18(10-7-15)28(26,27)25-21-14-17(23)8-11-20(21)22-19-5-3-2-4-16(19)12-13-24-22/h2-14,25H,1H3.
What are the key properties of N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide?
N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 453.36 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-isoquinolin-1-ylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 72724310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).