3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide

C20H16BrN3O4S — CID 27555836

IUPAC3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccccc1
InChIInChI=1S/C20H16BrN3O4S/c21-16-9-11-17(12-10-16)24-29(27,28)18-8-4-7-15(13-18)20(26)23-22-19(25)14-5-2-1-3-6-14/h1-13,24H,(H,22,25)(H,23,26)
InChIKeyZRALQFBSASLXIS-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.32
Rot. Bonds5

About 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide

3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide (PubChem CID 27555836) has the molecular formula C20H16BrN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
PubChem CID27555836
Molecular FormulaC20H16BrN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.00
IUPAC Name3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccccc1
InChIInChI=1S/C20H16BrN3O4S/c21-16-9-11-17(12-10-16)24-29(27,28)18-8-4-7-15(13-18)20(26)23-22-19(25)14-5-2-1-3-6-14/h1-13,24H,(H,22,25)(H,23,26)
InChIKeyZRALQFBSASLXIS-UHFFFAOYSA-N
XLogP3.32
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 2518308
N-benzyl-3-[(4-bromophenyl)sulfamoyl]benzamide
CID 561600
3-[(4-bromophenyl)sulfamoyl]-N-phenylmethoxybenzamide
CID 51476076
N-(4-bromophenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 1087366
3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
CID 46651951
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
N-(4-bromophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1116088
3-[(4-bromophenyl)sulfamoyl]-N-morpholin-4-ylbenzamide
CID 167867389
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
CID 6965043
3-[(4-bromophenyl)sulfamoyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370201
3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 2332257
N-(4-chlorophenyl)-3-[[(3-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642831

Frequently Asked Questions

What is the IUPAC name of 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide?
The IUPAC name of 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide (CID 27555836) is 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide.
What is the SMILES notation for 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide?
The canonical SMILES for 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide is O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccccc1.
What is the InChIKey of 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide?
The InChIKey is ZRALQFBSASLXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4S/c21-16-9-11-17(12-10-16)24-29(27,28)18-8-4-7-15(13-18)20(26)23-22-19(25)14-5-2-1-3-6-14/h1-13,24H,(H,22,25)(H,23,26).
What are the key properties of 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide?
3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide has a molecular weight of 474.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide is sourced from PubChem (CID 27555836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).