N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C12H17N3O4S — CID 63730962

IUPACN-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCC(N)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H17N3O4S/c1-3-8(13)7-14-20(17,18)9-4-5-10-11(6-9)19-12(16)15(10)2/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyRUQKEYXIHZDFLK-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.15
Rot. Bonds5

About N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 63730962) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID63730962
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCC(N)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H17N3O4S/c1-3-8(13)7-14-20(17,18)9-4-5-10-11(6-9)19-12(16)15(10)2/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyRUQKEYXIHZDFLK-UHFFFAOYSA-N
XLogP0.15
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-(2-amino-2-ethylbutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119989748
3-methyl-N-(3-methyl-2-piperidin-1-ylbutyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110402939
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110733980
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 92648175
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
3-methyl-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110736456
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
N-[3-(dipropylamino)propyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242629
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]oxyacetamide
CID 113358305

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 63730962) is N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is CCC(N)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is RUQKEYXIHZDFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-3-8(13)7-14-20(17,18)9-4-5-10-11(6-9)19-12(16)15(10)2/h4-6,8,14H,3,7,13H2,1-2H3.
What are the key properties of N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 63730962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).