N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide

C22H16ClF4N3O5S — CID 2435500

IUPACN-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(NN=Cc1ccc(OC(F)F)cc1OC(F)F)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C22H16ClF4N3O5S/c23-15-4-2-5-16(10-15)30-36(32,33)18-6-1-3-13(9-18)20(31)29-28-12-14-7-8-17(34-21(24)25)11-19(14)35-22(26)27/h1-12,21-22,30H,(H,29,31)
InChIKeyBDDWBVRUWIIAIE-UHFFFAOYSA-N
MW545.90 g/mol
LogP5.11
Rot. Bonds10

About N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide

N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide (PubChem CID 2435500) has the molecular formula C22H16ClF4N3O5S and a molecular weight of 545.90 g/mol. Its IUPAC name is N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide
PubChem CID2435500
Molecular FormulaC22H16ClF4N3O5S
Molecular Weight545.90 g/mol
Exact Mass545.04
IUPAC NameN-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(NN=Cc1ccc(OC(F)F)cc1OC(F)F)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C22H16ClF4N3O5S/c23-15-4-2-5-16(10-15)30-36(32,33)18-6-1-3-13(9-18)20(31)29-28-12-14-7-8-17(34-21(24)25)11-19(14)35-22(26)27/h1-12,21-22,30H,(H,29,31)
InChIKeyBDDWBVRUWIIAIE-UHFFFAOYSA-N
XLogP5.11
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.90
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2-[[[3-[(3-chlorophenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2390321
3-[(4-chlorophenyl)sulfamoyl]-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2332623
3-[(3-chlorophenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26498991
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(dimethylsulfamoyl)benzamide
CID 9359895
4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5203946
3-[(4-chlorophenyl)sulfamoyl]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 2332306
3-acetyl-N-[3-chloro-4-(difluoromethoxy)phenyl]benzenesulfonamide
CID 2466269
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 6904566
4-chloro-N-[[2-(difluoromethoxy)phenyl]methylideneamino]benzamide
CID 2691883
3-[(4-chlorophenyl)sulfamoyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6904494
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 42991202
N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 42992107

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide?
The IUPAC name of N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide (CID 2435500) is N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide is O=C(NN=Cc1ccc(OC(F)F)cc1OC(F)F)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide?
The InChIKey is BDDWBVRUWIIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O5S/c23-15-4-2-5-16(10-15)30-36(32,33)18-6-1-3-13(9-18)20(31)29-28-12-14-7-8-17(34-21(24)25)11-19(14)35-22(26)27/h1-12,21-22,30H,(H,29,31).
What are the key properties of N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide?
N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide has a molecular weight of 545.90 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-[(3-chlorophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2435500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).