N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C12H16N2O4S — CID 20859011

IUPACN-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H16N2O4S/c1-3-4-7-13-19(16,17)9-5-6-10-11(8-9)18-12(15)14(10)2/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyLTKLLHPMIYHGNG-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.21
Rot. Bonds5

About N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 20859011) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID20859011
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H16N2O4S/c1-3-4-7-13-19(16,17)9-5-6-10-11(8-9)18-12(15)14(10)2/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyLTKLLHPMIYHGNG-UHFFFAOYSA-N
XLogP1.21
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dipropylamino)propyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242629
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110357510
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 92648175
N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63730962
N-(2-amino-2-ethylbutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119989748
3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 110789460
N-[2-(2-methoxyethylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 120717520
N-(2-aminopropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63731478
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 20859011) is N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is CCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is LTKLLHPMIYHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-4-7-13-19(16,17)9-5-6-10-11(8-9)18-12(15)14(10)2/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 284.34 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 20859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).