[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C27H20IN3O5S — CID 4150709

IUPAC[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H20IN3O5S/c28-25-9-5-4-8-24(25)27(33)36-22-16-10-19(11-17-22)18-29-30-26(32)20-12-14-21(15-13-20)31-37(34,35)23-6-2-1-3-7-23/h1-18,31H,(H,30,32)
InChIKeyHYSUDRJODRPNBM-UHFFFAOYSA-N
MW625.44 g/mol
LogP5.08
Rot. Bonds8

About [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 4150709) has the molecular formula C27H20IN3O5S and a molecular weight of 625.44 g/mol. Its IUPAC name is [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID4150709
Molecular FormulaC27H20IN3O5S
Molecular Weight625.44 g/mol
Exact Mass625.02
IUPAC Name[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H20IN3O5S/c28-25-9-5-4-8-24(25)27(33)36-22-16-10-19(11-17-22)18-29-30-26(32)20-12-14-21(15-13-20)31-37(34,35)23-6-2-1-3-7-23/h1-18,31H,(H,30,32)
InChIKeyHYSUDRJODRPNBM-UHFFFAOYSA-N
XLogP5.08
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6047938
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3415609
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
4-(benzenesulfonamido)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 6283870
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060577
[4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6023250
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
N-(benzylideneamino)-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 4132126
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4095842
4-(benzenesulfonamido)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6021387

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 4150709) is [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is HYSUDRJODRPNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20IN3O5S/c28-25-9-5-4-8-24(25)27(33)36-22-16-10-19(11-17-22)18-29-30-26(32)20-12-14-21(15-13-20)31-37(34,35)23-6-2-1-3-7-23/h1-18,31H,(H,30,32).
What are the key properties of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 625.44 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 4150709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).