2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide

C22H17BrCl2FN3O3S — CID 126374807

IUPAC2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C22H17BrCl2FN3O3S/c23-17-4-8-19(9-5-17)33(31,32)29(13-16-3-10-20(24)21(25)11-16)14-22(30)28-27-12-15-1-6-18(26)7-2-15/h1-12H,13-14H2,(H,28,30)/b27-12+
InChIKeyMFHQITGWLIIWSA-KKMKTNMSSA-N
MW573.27 g/mol
LogP5.24
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide (PubChem CID 126374807) has the molecular formula C22H17BrCl2FN3O3S and a molecular weight of 573.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
PubChem CID126374807
Molecular FormulaC22H17BrCl2FN3O3S
Molecular Weight573.27 g/mol
Exact Mass570.95
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C22H17BrCl2FN3O3S/c23-17-4-8-19(9-5-17)33(31,32)29(13-16-3-10-20(24)21(25)11-16)14-22(30)28-27-12-15-1-6-18(26)7-2-15/h1-12H,13-14H2,(H,28,30)/b27-12+
InChIKeyMFHQITGWLIIWSA-KKMKTNMSSA-N
XLogP5.24
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.27
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-(3-bromophenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetamide
CID 126372406
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126373385
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 98105346
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126123534
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 126123253
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2,4-difluorophenyl)acetamide
CID 126199806
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 126378249
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126152756
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 126149973
2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 126071673
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135644179

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide (CID 126374807) is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide is O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc(F)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The InChIKey is MFHQITGWLIIWSA-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H17BrCl2FN3O3S/c23-17-4-8-19(9-5-17)33(31,32)29(13-16-3-10-20(24)21(25)11-16)14-22(30)28-27-12-15-1-6-18(26)7-2-15/h1-12H,13-14H2,(H,28,30)/b27-12+.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide has a molecular weight of 573.27 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126374807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).