3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid

C20H19N3O5S — CID 6303601

IUPAC3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1cccc(C(=O)O)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H19N3O5S/c1-14(22-23-17-5-2-4-16(12-17)20(24)25)15-7-9-19(10-8-15)29(26,27)21-13-18-6-3-11-28-18/h2-12,21,23H,13H2,1H3,(H,24,25)/b22-14-
InChIKeyIKNDHFVRGDZMEK-HMAPJEAMSA-N
MW413.46 g/mol
LogP3.29
Rot. Bonds8

About 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid

3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid (PubChem CID 6303601) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
PubChem CID6303601
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1cccc(C(=O)O)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H19N3O5S/c1-14(22-23-17-5-2-4-16(12-17)20(24)25)15-7-9-19(10-8-15)29(26,27)21-13-18-6-3-11-28-18/h2-12,21,23H,13H2,1H3,(H,24,25)/b22-14-
InChIKeyIKNDHFVRGDZMEK-HMAPJEAMSA-N
XLogP3.29
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.29
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate
CID 42996807
4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6090509
4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate
CID 135775244
N-[(Z)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218263
4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 29354790
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]benzamide
CID 16553513
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
4-(furan-2-ylmethylsulfamoyl)-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617154
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6218153
4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 9012894

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid (CID 6303601) is 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid is C/C(=N/Nc1cccc(C(=O)O)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
The InChIKey is IKNDHFVRGDZMEK-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-14(22-23-17-5-2-4-16(12-17)20(24)25)15-7-9-19(10-8-15)29(26,27)21-13-18-6-3-11-28-18/h2-12,21,23H,13H2,1H3,(H,24,25)/b22-14-.
What are the key properties of 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid has a molecular weight of 413.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6303601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).