4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide

C21H14BrCl2N3O3 — CID 126004546

IUPAC4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrCl2N3O3/c22-13-7-5-12(6-8-13)19(28)25-18-4-2-1-3-16(18)21(30)27-26-20(29)15-10-9-14(23)11-17(15)24/h1-11H,(H,25,28)(H,26,29)(H,27,30)
InChIKeyPGTWDPMBVAAWSB-UHFFFAOYSA-N
MW507.17 g/mol
LogP5.08
Rot. Bonds4

About 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide

4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide (PubChem CID 126004546) has the molecular formula C21H14BrCl2N3O3 and a molecular weight of 507.17 g/mol. Its IUPAC name is 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide
PubChem CID126004546
Molecular FormulaC21H14BrCl2N3O3
Molecular Weight507.17 g/mol
Exact Mass504.96
IUPAC Name4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrCl2N3O3/c22-13-7-5-12(6-8-13)19(28)25-18-4-2-1-3-16(18)21(30)27-26-20(29)15-10-9-14(23)11-17(15)24/h1-11H,(H,25,28)(H,26,29)(H,27,30)
InChIKeyPGTWDPMBVAAWSB-UHFFFAOYSA-N
XLogP5.08
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.17
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide
CID 126011313
N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 126005822
4-bromo-N-(2,5-dichlorophenyl)benzamide
CID 763593
2-[(4-bromobenzoyl)amino]-5-chlorobenzoic acid
CID 9320346
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4-chlorobenzoyl)amino]benzamide
CID 94831822
2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]benzoic acid
CID 1010177
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
2,4-dichloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]benzamide
CID 4029873
N-[2-[(2-benzoyl-4-methylphenyl)carbamoyl]phenyl]-2,4-dichlorobenzamide
CID 2342128
2-[(4-bromobenzoyl)amino]-N-cyclopropylbenzamide
CID 7729400
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide (CID 126004546) is 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide is O=C(Nc1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide?
The InChIKey is PGTWDPMBVAAWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2N3O3/c22-13-7-5-12(6-8-13)19(28)25-18-4-2-1-3-16(18)21(30)27-26-20(29)15-10-9-14(23)11-17(15)24/h1-11H,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide?
4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide has a molecular weight of 507.17 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 126004546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).