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

C14H9Cl2N3O4S — CID 110518452

IUPACN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)N/N=C/c3c(Cl)cccc3Cl)cc2o1
InChIInChI=1S/C14H9Cl2N3O4S/c15-10-2-1-3-11(16)9(10)7-17-19-24(21,22)8-4-5-12-13(6-8)23-14(20)18-12/h1-7,19H,(H,18,20)/b17-7+
InChIKeyXHDLCTKCFWDDCE-REZTVBANSA-N
MW386.22 g/mol
LogP2.74
Rot. Bonds4

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

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 110518452) has the molecular formula C14H9Cl2N3O4S and a molecular weight of 386.22 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID110518452
Molecular FormulaC14H9Cl2N3O4S
Molecular Weight386.22 g/mol
Exact Mass384.97
IUPAC NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)N/N=C/c3c(Cl)cccc3Cl)cc2o1
InChIInChI=1S/C14H9Cl2N3O4S/c15-10-2-1-3-11(16)9(10)7-17-19-24(21,22)8-4-5-12-13(6-8)23-14(20)18-12/h1-7,19H,(H,18,20)/b17-7+
InChIKeyXHDLCTKCFWDDCE-REZTVBANSA-N
XLogP2.74
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.74
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

2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518298
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)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518431
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518341
N-(4-aminophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82104270
N-[3-(3-chlorophenyl)propyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110661206
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
N-(3-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 24686498
N-(5-chloro-2-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110778576

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 110518452) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)N/N=C/c3c(Cl)cccc3Cl)cc2o1.
What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is XHDLCTKCFWDDCE-REZTVBANSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4S/c15-10-2-1-3-11(16)9(10)7-17-19-24(21,22)8-4-5-12-13(6-8)23-14(20)18-12/h1-7,19H,(H,18,20)/b17-7+.
What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 386.22 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110518452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).