N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide

C21H18BrNO4S — CID 90931768

IUPACN-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1C(=O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18BrNO4S/c1-14-7-10-16(11-8-14)28(25,26)23-19-12-9-15(22)13-18(19)21(24)17-5-3-4-6-20(17)27-2/h3-13,23H,1-2H3
InChIKeyMVOTYVHOWUJBJV-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.80
Rot. Bonds6

About N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide

N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 90931768) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID90931768
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC NameN-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1C(=O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18BrNO4S/c1-14-7-10-16(11-8-14)28(25,26)23-19-12-9-15(22)13-18(19)21(24)17-5-3-4-6-20(17)27-2/h3-13,23H,1-2H3
InChIKeyMVOTYVHOWUJBJV-UHFFFAOYSA-N
XLogP4.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 17094248
5-bromo-2-[(4-chlorophenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]benzamide
CID 21065058
4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 59788740
N-[2-(2-fluorobenzoyl)-4-iodophenyl]-4-methylbenzenesulfonamide
CID 91408660
N-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 1289212
N-(2-benzoyl-4-bromophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043946
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
2-methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
N-[4,5-dimethyl-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827669
N-[4,5-dimethoxy-2-(5-methylfuran-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 7148143

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide (CID 90931768) is N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide is COc1ccccc1C(=O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MVOTYVHOWUJBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c1-14-7-10-16(11-8-14)28(25,26)23-19-12-9-15(22)13-18(19)21(24)17-5-3-4-6-20(17)27-2/h3-13,23H,1-2H3.
What are the key properties of N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide?
N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 460.35 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90931768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).