4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide

C17H20N2O4S — CID 135958045

IUPAC4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1
InChIInChI=1S/C17H20N2O4S/c1-3-12(2)13-7-9-15(10-8-13)24(22,23)19-18-11-14-5-4-6-16(20)17(14)21/h4-12,19-21H,3H2,1-2H3/b18-11-/t12-/m1/s1
InChIKeyAEGMUUZUZFSSQO-OTWJJXBCSA-N
MW348.42 g/mol
LogP2.92
Rot. Bonds6

About 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide

4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 135958045) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID135958045
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1
InChIInChI=1S/C17H20N2O4S/c1-3-12(2)13-7-9-15(10-8-13)24(22,23)19-18-11-14-5-4-6-16(20)17(14)21/h4-12,19-21H,3H2,1-2H3/b18-11-/t12-/m1/s1
InChIKeyAEGMUUZUZFSSQO-OTWJJXBCSA-N
XLogP2.92
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2643270
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
N-[4-[[(Z)-(2,3-dihydroxyphenyl)methylideneamino]sulfamoyl]phenyl]acetamide
CID 135958055
N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135958010
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide
CID 135647683
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2551534
4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135958282
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135958060
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide
CID 135800995
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide (CID 135958045) is 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide is CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1.
What is the InChIKey of 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is AEGMUUZUZFSSQO-OTWJJXBCSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-12(2)13-7-9-15(10-8-13)24(22,23)19-18-11-14-5-4-6-16(20)17(14)21/h4-12,19-21H,3H2,1-2H3/b18-11-/t12-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135958045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).