[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C27H21N3O5S — CID 6047938

IUPAC[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H21N3O5S/c31-26(21-13-15-23(16-14-21)30-36(33,34)25-9-5-2-6-10-25)29-28-19-20-11-17-24(18-12-20)35-27(32)22-7-3-1-4-8-22/h1-19,30H,(H,29,31)/b28-19-
InChIKeyBOQIPTWQEUFTKW-USHMODERSA-N
MW499.55 g/mol
LogP4.47
Rot. Bonds8

About [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6047938) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6047938
Molecular FormulaC27H21N3O5S
Molecular Weight499.55 g/mol
Exact Mass499.12
IUPAC Name[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H21N3O5S/c31-26(21-13-15-23(16-14-21)30-36(33,34)25-9-5-2-6-10-25)29-28-19-20-11-17-24(18-12-20)35-27(32)22-7-3-1-4-8-22/h1-19,30H,(H,29,31)/b28-19-
InChIKeyBOQIPTWQEUFTKW-USHMODERSA-N
XLogP4.47
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
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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Related Compounds

[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4150709
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] benzoate
CID 6164119
4-(benzenesulfonamido)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 6283870
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
N-(benzylideneamino)-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 4132126
4-(benzenesulfonamido)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6021387
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061566
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5439954
[4-[(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 4606656

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 6047938) is [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is BOQIPTWQEUFTKW-USHMODERSA-N. The full InChI is InChI=1S/C27H21N3O5S/c31-26(21-13-15-23(16-14-21)30-36(33,34)25-9-5-2-6-10-25)29-28-19-20-11-17-24(18-12-20)35-27(32)22-7-3-1-4-8-22/h1-19,30H,(H,29,31)/b28-19-.
What are the key properties of [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 499.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6047938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).