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

C11H14N2O6S — CID 66176261

IUPACN-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCC(O)CO)ccc21
InChIInChI=1S/C11H14N2O6S/c1-13-9-3-2-8(4-10(9)19-11(13)16)20(17,18)12-5-7(15)6-14/h2-4,7,12,14-15H,5-6H2,1H3
InChIKeySCMJHNLLIFFVBL-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.24
Rot. Bonds5

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

N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 66176261) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID66176261
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC NameN-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCC(O)CO)ccc21
InChIInChI=1S/C11H14N2O6S/c1-13-9-3-2-8(4-10(9)19-11(13)16)20(17,18)12-5-7(15)6-14/h2-4,7,12,14-15H,5-6H2,1H3
InChIKeySCMJHNLLIFFVBL-UHFFFAOYSA-N
XLogP-1.24
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-aminopropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63731478
N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63730962
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
3-methyl-N-(3-methyl-2-piperidin-1-ylbutyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110402939
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanoic acid
CID 43245029
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
2-methyl-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanehydrazide
CID 30713545
6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115122348
3-methyl-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110736456
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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 66176261) is N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCC(O)CO)ccc21.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is SCMJHNLLIFFVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-13-9-3-2-8(4-10(9)19-11(13)16)20(17,18)12-5-7(15)6-14/h2-4,7,12,14-15H,5-6H2,1H3.
What are the key properties of N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 302.31 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 66176261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).