N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide

C23H20BrN3O5S — CID 13489983

IUPACN-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
SMILESCN(C)S(=O)(=O)N(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C23H20BrN3O5S/c1-26(2)33(30,31)27(22-19-5-3-4-6-20(19)23(29)32-22)18-13-7-15(8-14-18)21(28)25-17-11-9-16(24)10-12-17/h3-14,22H,1-2H3,(H,25,28)
InChIKeyJDAHUHJPSHQGQZ-UHFFFAOYSA-N
MW530.40 g/mol
LogP4.18
Rot. Bonds6

About N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide

N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide (PubChem CID 13489983) has the molecular formula C23H20BrN3O5S and a molecular weight of 530.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
PubChem CID13489983
Molecular FormulaC23H20BrN3O5S
Molecular Weight530.40 g/mol
Exact Mass529.03
IUPAC NameN-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
SMILESCN(C)S(=O)(=O)N(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C23H20BrN3O5S/c1-26(2)33(30,31)27(22-19-5-3-4-6-20(19)23(29)32-22)18-13-7-15(8-14-18)21(28)25-17-11-9-16(24)10-12-17/h3-14,22H,1-2H3,(H,25,28)
InChIKeyJDAHUHJPSHQGQZ-UHFFFAOYSA-N
XLogP4.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 1210609
4-[dimethylsulfamoyl(methyl)amino]-N-phenylbenzamide
CID 53283335
N-(4-bromophenyl)-4-(methylsulfamoyl)benzamide
CID 35436567
N-(4-chlorophenyl)-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 13322356
N-[4-(dimethylamino)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 110756571
N-(4-bromophenyl)-4-phenylbenzamide
CID 1081912
4-[dimethylsulfamoyl(methyl)amino]-N-(4-propan-2-ylphenyl)benzamide
CID 53283134
N-[4-(acetylsulfamoyl)phenyl]-4-bromobenzamide
CID 4134405
N-[4-[cyclopropyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094359
4-bromo-N-[4-(ethylsulfonylamino)phenyl]benzamide
CID 47051930
potassium 4-[(4-bromobenzoyl)amino]benzoate
CID 144812194
4-(dimethylsulfamoyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 18289472

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide (CID 13489983) is N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide is CN(C)S(=O)(=O)N(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)C1OC(=O)c2ccccc21.
What is the InChIKey of N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide?
The InChIKey is JDAHUHJPSHQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5S/c1-26(2)33(30,31)27(22-19-5-3-4-6-20(19)23(29)32-22)18-13-7-15(8-14-18)21(28)25-17-11-9-16(24)10-12-17/h3-14,22H,1-2H3,(H,25,28).
What are the key properties of N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide?
N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide has a molecular weight of 530.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide is sourced from PubChem (CID 13489983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).