3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide

C20H15BrFN3O4S — CID 2518308

IUPAC3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrFN3O4S/c21-15-6-4-13(5-7-15)19(26)23-24-20(27)14-2-1-3-18(12-14)30(28,29)25-17-10-8-16(22)9-11-17/h1-12,25H,(H,23,26)(H,24,27)
InChIKeyZNXOIXGVTJVYPC-UHFFFAOYSA-N
MW492.33 g/mol
LogP3.46
Rot. Bonds5

About 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide

3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 2518308) has the molecular formula C20H15BrFN3O4S and a molecular weight of 492.33 g/mol. Its IUPAC name is 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID2518308
Molecular FormulaC20H15BrFN3O4S
Molecular Weight492.33 g/mol
Exact Mass491.00
IUPAC Name3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrFN3O4S/c21-15-6-4-13(5-7-15)19(26)23-24-20(27)14-2-1-3-18(12-14)30(28,29)25-17-10-8-16(22)9-11-17/h1-12,25H,(H,23,26)(H,24,27)
InChIKeyZNXOIXGVTJVYPC-UHFFFAOYSA-N
XLogP3.46
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 53.46
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-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
CID 27555836
N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 22109353
N-(4-chlorophenyl)-3-[[(3-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642831
N-(4-fluorophenyl)-3-[(4-iodophenyl)sulfamoyl]benzamide
CID 1337540
N-(4-bromophenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 1087366
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
N-benzyl-3-[(4-bromophenyl)sulfamoyl]benzamide
CID 561600
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 9410285
N-cyclohexyl-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 27670788
3-[(4-bromophenyl)sulfamoyl]-N-phenylmethoxybenzamide
CID 51476076

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide (CID 2518308) is 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide is O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is ZNXOIXGVTJVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O4S/c21-15-6-4-13(5-7-15)19(26)23-24-20(27)14-2-1-3-18(12-14)30(28,29)25-17-10-8-16(22)9-11-17/h1-12,25H,(H,23,26)(H,24,27).
What are the key properties of 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 492.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 2518308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).