4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide

C18H22N2O5S — CID 135647807

IUPAC4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H22N2O5S/c1-11-10-15(21)16(17(22)25-11)12(2)19-20-26(23,24)14-8-6-13(7-9-14)18(3,4)5/h6-10,20-21H,1-5H3/b19-12+
InChIKeyMBDPVBNJPGRGDB-XDHOZWIPSA-N
MW378.45 g/mol
LogP2.65
Rot. Bonds4

About 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide

4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 135647807) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID135647807
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H22N2O5S/c1-11-10-15(21)16(17(22)25-11)12(2)19-20-26(23,24)14-8-6-13(7-9-14)18(3,4)5/h6-10,20-21H,1-5H3/b19-12+
InChIKeyMBDPVBNJPGRGDB-XDHOZWIPSA-N
XLogP2.65
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.65
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'}

Analyze 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135958014
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135426139
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
CID 135647841
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
CID 135958144
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
N-[(Z)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 135592238
4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 170996892
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
N-[1-(4-tert-butylphenyl)ethylideneamino]benzenesulfonamide
CID 3418531

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide (CID 135647807) is 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is MBDPVBNJPGRGDB-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-11-10-15(21)16(17(22)25-11)12(2)19-20-26(23,24)14-8-6-13(7-9-14)18(3,4)5/h6-10,20-21H,1-5H3/b19-12+.
What are the key properties of 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 135647807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).