N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C22H27N3O5S — CID 136873675

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)(C)c1cc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27N3O5S/c1-21(2,3)15-9-13(10-16(19(15)26)22(4,5)6)12-23-25-31(28,29)14-7-8-17-18(11-14)30-20(27)24-17/h7-12,25-26H,1-6H3,(H,24,27)/b23-12+
InChIKeyMIGVHOXFIGPXSQ-FSJBWODESA-N
MW445.54 g/mol
LogP3.73
Rot. Bonds4

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 136873675) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID136873675
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)(C)c1cc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27N3O5S/c1-21(2,3)15-9-13(10-16(19(15)26)22(4,5)6)12-23-25-31(28,29)14-7-8-17-18(11-14)30-20(27)24-17/h7-12,25-26H,1-6H3,(H,24,27)/b23-12+
InChIKeyMIGVHOXFIGPXSQ-FSJBWODESA-N
XLogP3.73
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 136873675) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is CC(C)(C)c1cc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is MIGVHOXFIGPXSQ-FSJBWODESA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-21(2,3)15-9-13(10-16(19(15)26)22(4,5)6)12-23-25-31(28,29)14-7-8-17-18(11-14)30-20(27)24-17/h7-12,25-26H,1-6H3,(H,24,27)/b23-12+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 445.54 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 136873675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).