2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide

C15H10F3N3O4S — CID 110518298

IUPAC2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)N/N=C/c3cccc(C(F)(F)F)c3)cc2o1
InChIInChI=1S/C15H10F3N3O4S/c16-15(17,18)10-3-1-2-9(6-10)8-19-21-26(23,24)11-4-5-12-13(7-11)25-14(22)20-12/h1-8,21H,(H,20,22)/b19-8+
InChIKeyFKYBAHLVCUKQTM-UFWORHAWSA-N
MW385.32 g/mol
LogP2.45
Rot. Bonds4

About 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide

2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 110518298) has the molecular formula C15H10F3N3O4S and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID110518298
Molecular FormulaC15H10F3N3O4S
Molecular Weight385.32 g/mol
Exact Mass385.03
IUPAC Name2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)N/N=C/c3cccc(C(F)(F)F)c3)cc2o1
InChIInChI=1S/C15H10F3N3O4S/c16-15(17,18)10-3-1-2-9(6-10)8-19-21-26(23,24)11-4-5-12-13(7-11)25-14(22)20-12/h1-8,21H,(H,20,22)/b19-8+
InChIKeyFKYBAHLVCUKQTM-UFWORHAWSA-N
XLogP2.45
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518452
2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518329
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 155962881
N-[(E)-(4-ethylphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518390
4-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 7028589
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 136873675
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518341
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518371
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518416
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518431
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 92648168
N-(3-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 24686498

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide (CID 110518298) is 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)N/N=C/c3cccc(C(F)(F)F)c3)cc2o1.
What is the InChIKey of 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is FKYBAHLVCUKQTM-UFWORHAWSA-N. The full InChI is InChI=1S/C15H10F3N3O4S/c16-15(17,18)10-3-1-2-9(6-10)8-19-21-26(23,24)11-4-5-12-13(7-11)25-14(22)20-12/h1-8,21H,(H,20,22)/b19-8+.
What are the key properties of 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 385.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110518298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).