2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide

C20H24BrN3O5S — CID 92661124

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C20H24BrN3O5S/c1-4-28-18-11-10-15(12-19(18)29-5-2)13-22-23-20(25)14-24(30(3,26)27)17-9-7-6-8-16(17)21/h6-13H,4-5,14H2,1-3H3,(H,23,25)/b22-13-
InChIKeyOPBACBPAXSFVMR-XKZIYDEJSA-N
MW498.40 g/mol
LogP3.16
Rot. Bonds10

About 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide (PubChem CID 92661124) has the molecular formula C20H24BrN3O5S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
PubChem CID92661124
Molecular FormulaC20H24BrN3O5S
Molecular Weight498.40 g/mol
Exact Mass497.06
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C20H24BrN3O5S/c1-4-28-18-11-10-15(12-19(18)29-5-2)13-22-23-20(25)14-24(30(3,26)27)17-9-7-6-8-16(17)21/h6-13H,4-5,14H2,1-3H3,(H,23,25)/b22-13-
InChIKeyOPBACBPAXSFVMR-XKZIYDEJSA-N
XLogP3.16
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 2274892
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 126189694
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 126189881
2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
CID 4688244
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
2-(2-bromo-N-methylsulfonylanilino)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3909371
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124544465
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126033373
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 92684863

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide (CID 92661124) is 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N\NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OCC.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The InChIKey is OPBACBPAXSFVMR-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H24BrN3O5S/c1-4-28-18-11-10-15(12-19(18)29-5-2)13-22-23-20(25)14-24(30(3,26)27)17-9-7-6-8-16(17)21/h6-13H,4-5,14H2,1-3H3,(H,23,25)/b22-13-.
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide has a molecular weight of 498.40 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 92661124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).