N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

C22H23BrF3N3O4S — CID 6733460

IUPACN-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C=NNC(=O)C(CCSC)NC(=O)c2ccc(C(F)(F)F)cc2)cc(Br)c1OC
InChIInChI=1S/C22H23BrF3N3O4S/c1-32-18-11-13(10-16(23)19(18)33-2)12-27-29-21(31)17(8-9-34-3)28-20(30)14-4-6-15(7-5-14)22(24,25)26/h4-7,10-12,17H,8-9H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPKFTUHYWGRPPDY-UHFFFAOYSA-N
MW562.41 g/mol
LogP4.49
Rot. Bonds10

About N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 6733460) has the molecular formula C22H23BrF3N3O4S and a molecular weight of 562.41 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID6733460
Molecular FormulaC22H23BrF3N3O4S
Molecular Weight562.41 g/mol
Exact Mass561.05
IUPAC NameN-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C=NNC(=O)C(CCSC)NC(=O)c2ccc(C(F)(F)F)cc2)cc(Br)c1OC
InChIInChI=1S/C22H23BrF3N3O4S/c1-32-18-11-13(10-16(23)19(18)33-2)12-27-29-21(31)17(8-9-34-3)28-20(30)14-4-6-15(7-5-14)22(24,25)26/h4-7,10-12,17H,8-9H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPKFTUHYWGRPPDY-UHFFFAOYSA-N
XLogP4.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.41
LogP ≤ 54.49
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

N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 135804219
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[1-[2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3562687
N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3946047
N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3708079
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 19208314
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3525796
N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 3520007
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (CID 6733460) is N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is COc1cc(C=NNC(=O)C(CCSC)NC(=O)c2ccc(C(F)(F)F)cc2)cc(Br)c1OC.
What is the InChIKey of N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is PKFTUHYWGRPPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N3O4S/c1-32-18-11-13(10-16(23)19(18)33-2)12-27-29-21(31)17(8-9-34-3)28-20(30)14-4-6-15(7-5-14)22(24,25)26/h4-7,10-12,17H,8-9H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 562.41 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 6733460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).