methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate

C25H24BrN5O6S — CID 136911765

IUPACmethyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate
SMILESCCOc1ccc(NS(=O)(=O)c2cc(N/N=C(/C(=O)OC)c3nc4ccccc4[nH]3)ccc2OC)cc1Br
InChIInChI=1S/C25H24BrN5O6S/c1-4-37-20-11-10-16(13-17(20)26)31-38(33,34)22-14-15(9-12-21(22)35-2)29-30-23(25(32)36-3)24-27-18-7-5-6-8-19(18)28-24/h5-14,29,31H,4H2,1-3H3,(H,27,28)/b30-23+
InChIKeyYURHZKKKRPNBFN-JJKYIXSRSA-N
MW602.47 g/mol
LogP4.52
Rot. Bonds10

About methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate

methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate (PubChem CID 136911765) has the molecular formula C25H24BrN5O6S and a molecular weight of 602.47 g/mol. Its IUPAC name is methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate
PubChem CID136911765
Molecular FormulaC25H24BrN5O6S
Molecular Weight602.47 g/mol
Exact Mass601.06
IUPAC Namemethyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate
SMILESCCOc1ccc(NS(=O)(=O)c2cc(N/N=C(/C(=O)OC)c3nc4ccccc4[nH]3)ccc2OC)cc1Br
InChIInChI=1S/C25H24BrN5O6S/c1-4-37-20-11-10-16(13-17(20)26)31-38(33,34)22-14-15(9-12-21(22)35-2)29-30-23(25(32)36-3)24-27-18-7-5-6-8-19(18)28-24/h5-14,29,31H,4H2,1-3H3,(H,27,28)/b30-23+
InChIKeyYURHZKKKRPNBFN-JJKYIXSRSA-N
XLogP4.52
TPSA144.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.47
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]cyclohexanecarboxamide
CID 3546890
N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide
CID 4195705
2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide
CID 4843946
N-(4-ethoxy-3-fluorophenyl)-2-methoxybenzenesulfonamide
CID 60533583
N-(1H-benzimidazol-2-ylmethyl)-4-methoxy-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 36518051
N-(1H-benzimidazol-2-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 35593263
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 134059402
2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate
CID 6218604
N-[3-[(3-bromo-4-methoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 26875602
N-[4-methoxy-3-[(2-thiophen-2-yl-3H-benzimidazol-5-yl)sulfamoyl]phenyl]acetamide
CID 47076113
N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
CID 135921055
(3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
CID 6218605

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate?
The IUPAC name of methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate (CID 136911765) is methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate.
What is the SMILES notation for methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate?
The canonical SMILES for methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate is CCOc1ccc(NS(=O)(=O)c2cc(N/N=C(/C(=O)OC)c3nc4ccccc4[nH]3)ccc2OC)cc1Br.
What is the InChIKey of methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate?
The InChIKey is YURHZKKKRPNBFN-JJKYIXSRSA-N. The full InChI is InChI=1S/C25H24BrN5O6S/c1-4-37-20-11-10-16(13-17(20)26)31-38(33,34)22-14-15(9-12-21(22)35-2)29-30-23(25(32)36-3)24-27-18-7-5-6-8-19(18)28-24/h5-14,29,31H,4H2,1-3H3,(H,27,28)/b30-23+.
What are the key properties of methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate?
methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate has a molecular weight of 602.47 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(1H-benzimidazol-2-yl)-2-[[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]acetate is sourced from PubChem (CID 136911765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).