2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide

C21H15ClFN3O2 — CID 46496124

IUPAC2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C/c1ccccc1F)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H15ClFN3O2/c22-18-10-3-2-9-17(18)21(28)25-16-8-5-7-14(12-16)20(27)26-24-13-15-6-1-4-11-19(15)23/h1-13H,(H,25,28)(H,26,27)/b24-13+
InChIKeyKOSFXLRSOGZVAT-ZMOGYAJESA-N
MW395.82 g/mol
LogP4.50
Rot. Bonds5

About 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 46496124) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID46496124
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C/c1ccccc1F)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H15ClFN3O2/c22-18-10-3-2-9-17(18)21(28)25-16-8-5-7-14(12-16)20(27)26-24-13-15-6-1-4-11-19(15)23/h1-13H,(H,25,28)(H,26,27)/b24-13+
InChIKeyKOSFXLRSOGZVAT-ZMOGYAJESA-N
XLogP4.50
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methylideneamino]-3-[(4-methylbenzoyl)amino]benzamide
CID 24789427
2-chloro-N-[3-[[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136897253
2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496252
2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 46496158
N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
CID 4913995
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
3-[(4-fluorobenzoyl)amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136746485
3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135957362
2-fluoro-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2593233
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
3-[(4-chlorophenyl)sulfamoyl]-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2332623
4-fluoro-N-[(E)-(2-fluorophenyl)methylideneamino]benzamide
CID 5333160

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 46496124) is 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide is O=C(N/N=C/c1ccccc1F)c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is KOSFXLRSOGZVAT-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-18-10-3-2-9-17(18)21(28)25-16-8-5-7-14(12-16)20(27)26-24-13-15-6-1-4-11-19(15)23/h1-13H,(H,25,28)(H,26,27)/b24-13+.
What are the key properties of 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 395.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 46496124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).