N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C17H16BrN3O5S — CID 110518371

IUPACN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)Oc1ccc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Br
InChIInChI=1S/C17H16BrN3O5S/c1-10(2)25-15-6-3-11(7-13(15)18)9-19-21-27(23,24)12-4-5-14-16(8-12)26-17(22)20-14/h3-10,21H,1-2H3,(H,20,22)/b19-9+
InChIKeyJOIMKSLAJWZPER-DJKKODMXSA-N
MW454.30 g/mol
LogP2.98
Rot. Bonds6

About N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 110518371) has the molecular formula C17H16BrN3O5S and a molecular weight of 454.30 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID110518371
Molecular FormulaC17H16BrN3O5S
Molecular Weight454.30 g/mol
Exact Mass453.00
IUPAC NameN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)Oc1ccc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Br
InChIInChI=1S/C17H16BrN3O5S/c1-10(2)25-15-6-3-11(7-13(15)18)9-19-21-27(23,24)12-4-5-14-16(8-12)26-17(22)20-14/h3-10,21H,1-2H3,(H,20,22)/b19-9+
InChIKeyJOIMKSLAJWZPER-DJKKODMXSA-N
XLogP2.98
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 52.98
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'}

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Related Compounds

N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518341
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518416
N-[(E)-(4-ethylphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518390
2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518329
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 136873675
2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518298
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518452
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518431
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517208
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 92648159
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 110518371) is N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is CC(C)Oc1ccc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is JOIMKSLAJWZPER-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16BrN3O5S/c1-10(2)25-15-6-3-11(7-13(15)18)9-19-21-27(23,24)12-4-5-14-16(8-12)26-17(22)20-14/h3-10,21H,1-2H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 454.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110518371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).