N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide

C21H23BrClN3O5S — CID 124534838

IUPACN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H23BrClN3O5S/c1-5-9-31-21-16(22)10-15(11-19(21)30-3)12-24-25-20(27)13-26(32(4,28)29)18-8-6-7-17(23)14(18)2/h5-8,10-12H,1,9,13H2,2-4H3,(H,25,27)/b24-12-
InChIKeyVVEKEHCCSKEMHH-MSXFZWOLSA-N
MW544.86 g/mol
LogP3.90
Rot. Bonds10

About N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 124534838) has the molecular formula C21H23BrClN3O5S and a molecular weight of 544.86 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
PubChem CID124534838
Molecular FormulaC21H23BrClN3O5S
Molecular Weight544.86 g/mol
Exact Mass543.02
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H23BrClN3O5S/c1-5-9-31-21-16(22)10-15(11-19(21)30-3)12-24-25-20(27)13-26(32(4,28)29)18-8-6-7-17(23)14(18)2/h5-8,10-12H,1,9,13H2,2-4H3,(H,25,27)/b24-12-
InChIKeyVVEKEHCCSKEMHH-MSXFZWOLSA-N
XLogP3.90
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 6302902
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126192035
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 124535029
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 5116504
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 135934026
[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 2274892
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126191634
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 92661124
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657387
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029696

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide (CID 124534838) is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide is C=CCOc1c(Br)cc(/C=N\NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is VVEKEHCCSKEMHH-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H23BrClN3O5S/c1-5-9-31-21-16(22)10-15(11-19(21)30-3)12-24-25-20(27)13-26(32(4,28)29)18-8-6-7-17(23)14(18)2/h5-8,10-12H,1,9,13H2,2-4H3,(H,25,27)/b24-12-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 544.86 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 124534838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).