[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate

C21H17BrN2O5S — CID 6872838

IUPAC[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-28-18-10-7-15(8-11-18)21(25)29-20-12-9-17(22)13-16(20)14-23-24-30(26,27)19-5-3-2-4-6-19/h2-14,24H,1H3/b23-14+
InChIKeyCNEDPGNTSFWVQN-OEAKJJBVSA-N
MW489.35 g/mol
LogP3.99
Rot. Bonds7

About [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate

[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate (PubChem CID 6872838) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate
PubChem CID6872838
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Name[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-28-18-10-7-15(8-11-18)21(25)29-20-12-9-17(22)13-16(20)14-23-24-30(26,27)19-5-3-2-4-6-19/h2-14,24H,1H3/b23-14+
InChIKeyCNEDPGNTSFWVQN-OEAKJJBVSA-N
XLogP3.99
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 53.99
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate (CID 6872838) is [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate?
The InChIKey is CNEDPGNTSFWVQN-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c1-28-18-10-7-15(8-11-18)21(25)29-20-12-9-17(22)13-16(20)14-23-24-30(26,27)19-5-3-2-4-6-19/h2-14,24H,1H3/b23-14+.
What are the key properties of [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate?
[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate has a molecular weight of 489.35 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate is sourced from PubChem (CID 6872838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).