N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide

C26H28BrN3O5S — CID 124544498

IUPACN-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2cccc(Br)c2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C26H28BrN3O5S/c1-17-11-18(2)13-22(12-17)30(36(32,33)23-9-10-24(34-4)25(15-23)35-5)16-26(31)29-28-19(3)20-7-6-8-21(27)14-20/h6-15H,16H2,1-5H3,(H,29,31)/b28-19-
InChIKeyZQEFTGUUTDEQPF-USHMODERSA-N
MW574.50 g/mol
LogP4.82
Rot. Bonds9

About N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide

N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide (PubChem CID 124544498) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
PubChem CID124544498
Molecular FormulaC26H28BrN3O5S
Molecular Weight574.50 g/mol
Exact Mass573.09
IUPAC NameN-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2cccc(Br)c2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C26H28BrN3O5S/c1-17-11-18(2)13-22(12-17)30(36(32,33)23-9-10-24(34-4)25(15-23)35-5)16-26(31)29-28-19(3)20-7-6-8-21(27)14-20/h6-15H,16H2,1-5H3,(H,29,31)/b28-19-
InChIKeyZQEFTGUUTDEQPF-USHMODERSA-N
XLogP4.82
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 54.82
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

N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126124265
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126136912
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 3879927
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 21212195
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126148217
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 126122657
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 27046938
N-(cycloheptylideneamino)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 1249641
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033421
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 92644319
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
CID 124542764

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide (CID 124544498) is N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2cccc(Br)c2)c2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
The InChIKey is ZQEFTGUUTDEQPF-USHMODERSA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-17-11-18(2)13-22(12-17)30(36(32,33)23-9-10-24(34-4)25(15-23)35-5)16-26(31)29-28-19(3)20-7-6-8-21(27)14-20/h6-15H,16H2,1-5H3,(H,29,31)/b28-19-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide has a molecular weight of 574.50 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide is sourced from PubChem (CID 124544498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).