N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

C9H7N3O4S — CID 146025046

IUPACN-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NC#N)cc21
InChIInChI=1S/C9H7N3O4S/c1-12-7-4-6(17(14,15)11-5-10)2-3-8(7)16-9(12)13/h2-4,11H,1H3
InChIKeyXSZZTBOOCLRGKW-UHFFFAOYSA-N
MW253.24 g/mol
LogP-0.11
Rot. Bonds2

About N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 146025046) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID146025046
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC NameN-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NC#N)cc21
InChIInChI=1S/C9H7N3O4S/c1-12-7-4-6(17(14,15)11-5-10)2-3-8(7)16-9(12)13/h2-4,11H,1H3
InChIKeyXSZZTBOOCLRGKW-UHFFFAOYSA-N
XLogP-0.11
TPSA105.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954
N-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 170286220
N-[(2-fluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760792
3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide
CID 5312165
N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122356401
N-(2-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760844
3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide
CID 146025056
N-(2-ethoxypyrimidin-5-yl)-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122302129
N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 146025113
2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
CID 115129047
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 146025057
N-(1H-indazol-6-yl)-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760854

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 146025046) is N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NC#N)cc21.
What is the InChIKey of N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is XSZZTBOOCLRGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c1-12-7-4-6(17(14,15)11-5-10)2-3-8(7)16-9(12)13/h2-4,11H,1H3.
What are the key properties of N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 253.24 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 146025046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).