N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide

C15H12BrNO4S — CID 169372315

IUPACN-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)ccc3c2C(=O)OC3)cc1
InChIInChI=1S/C15H12BrNO4S/c1-9-2-5-11(6-3-9)22(19,20)17-14-12(16)7-4-10-8-21-15(18)13(10)14/h2-7,17H,8H2,1H3
InChIKeyBSTIMOYMHOSCPP-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.23
Rot. Bonds3

About N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide

N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide (PubChem CID 169372315) has the molecular formula C15H12BrNO4S and a molecular weight of 382.24 g/mol. Its IUPAC name is N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide
PubChem CID169372315
Molecular FormulaC15H12BrNO4S
Molecular Weight382.24 g/mol
Exact Mass380.97
IUPAC NameN-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)ccc3c2C(=O)OC3)cc1
InChIInChI=1S/C15H12BrNO4S/c1-9-2-5-11(6-3-9)22(19,20)17-14-12(16)7-4-10-8-21-15(18)13(10)14/h2-7,17H,8H2,1H3
InChIKeyBSTIMOYMHOSCPP-UHFFFAOYSA-N
XLogP3.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide
CID 3852469
N-(2-acetyl-6-bromophenyl)-4-methylbenzenesulfonamide
CID 169370890
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238
N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
N-(2-bromo-5-ethylsulfonylphenyl)-4-methylbenzenesulfonamide
CID 169370073
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
4-methyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110504134
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
N-(4-bromo-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369936
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide (CID 169372315) is N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(Br)ccc3c2C(=O)OC3)cc1.
What is the InChIKey of N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide?
The InChIKey is BSTIMOYMHOSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4S/c1-9-2-5-11(6-3-9)22(19,20)17-14-12(16)7-4-10-8-21-15(18)13(10)14/h2-7,17H,8H2,1H3.
What are the key properties of N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide?
N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide has a molecular weight of 382.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169372315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).