4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid

C16H15N3O5S — CID 89116773

IUPAC4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C16H15N3O5S/c20-15(19-17-10-12-4-2-1-3-5-12)11-18-25(23,24)14-8-6-13(7-9-14)16(21)22/h1-10,18H,11H2,(H,19,20)(H,21,22)/b17-10+
InChIKeyNEFQIFRCCYXQCG-LICLKQGHSA-N
MW361.38 g/mol
LogP0.81
Rot. Bonds7

About 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid

4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid (PubChem CID 89116773) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid
PubChem CID89116773
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C16H15N3O5S/c20-15(19-17-10-12-4-2-1-3-5-12)11-18-25(23,24)14-8-6-13(7-9-14)16(21)22/h1-10,18H,11H2,(H,19,20)(H,21,22)/b17-10+
InChIKeyNEFQIFRCCYXQCG-LICLKQGHSA-N
XLogP0.81
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(4-acetamidophenyl)sulfonylamino]-N-[(E)-benzylideneamino]acetamide
CID 44592036
2-(benzenesulfonamido)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 6279022
2-(benzenesulfonamido)-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 9038855
4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 5333573
2-(benzenesulfonamido)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 51061440
[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6021477
N-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6034339
2-(benzenesulfonamido)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136678607
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4158530
[4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6379962
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6267916
N-(benzylideneamino)-4-[4-[(benzylideneamino)carbamoyl]phenyl]sulfonylbenzamide
CID 4301325

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid (CID 89116773) is 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid is O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)N/N=C/c1ccccc1.
What is the InChIKey of 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid?
The InChIKey is NEFQIFRCCYXQCG-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-15(19-17-10-12-4-2-1-3-5-12)11-18-25(23,24)14-8-6-13(7-9-14)16(21)22/h1-10,18H,11H2,(H,19,20)(H,21,22)/b17-10+.
What are the key properties of 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid?
4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid has a molecular weight of 361.38 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 89116773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).