N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide

C21H17Br2N3O5S — CID 135923632

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide
SMILESCS(=O)(=O)Nc1cccc(Oc2cccc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3)c2)c1
InChIInChI=1S/C21H17Br2N3O5S/c1-32(29,30)26-15-5-3-7-17(11-15)31-16-6-2-4-14(10-16)21(28)25-24-12-13-8-18(22)20(27)19(23)9-13/h2-12,26-27H,1H3,(H,25,28)/b24-12+
InChIKeyKDKCYXRRLLCDEE-WYMPLXKRSA-N
MW583.26 g/mol
LogP4.84
Rot. Bonds7

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide (PubChem CID 135923632) has the molecular formula C21H17Br2N3O5S and a molecular weight of 583.26 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide
PubChem CID135923632
Molecular FormulaC21H17Br2N3O5S
Molecular Weight583.26 g/mol
Exact Mass580.93
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide
SMILESCS(=O)(=O)Nc1cccc(Oc2cccc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3)c2)c1
InChIInChI=1S/C21H17Br2N3O5S/c1-32(29,30)26-15-5-3-7-17(11-15)31-16-6-2-4-14(10-16)21(28)25-24-12-13-8-18(22)20(27)19(23)9-13/h2-12,26-27H,1H3,(H,25,28)/b24-12+
InChIKeyKDKCYXRRLLCDEE-WYMPLXKRSA-N
XLogP4.84
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.26
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide
CID 136621265
3-acetamido-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 3877269
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 136593098
N-[(E)-(3,5-difluoro-4-hydroxyphenyl)methylideneamino]-3-phenoxybenzamide
CID 135923638
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide
CID 145487303
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 136758849
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135533190
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 135504491
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
3-hydroxy-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6911430
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135643416

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide (CID 135923632) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide is CS(=O)(=O)Nc1cccc(Oc2cccc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3)c2)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide?
The InChIKey is KDKCYXRRLLCDEE-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H17Br2N3O5S/c1-32(29,30)26-15-5-3-7-17(11-15)31-16-6-2-4-14(10-16)21(28)25-24-12-13-8-18(22)20(27)19(23)9-13/h2-12,26-27H,1H3,(H,25,28)/b24-12+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide has a molecular weight of 583.26 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide is sourced from PubChem (CID 135923632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).