1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide

C9H10N2O3S — CID 12506974

IUPAC1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C9H10N2O3S/c1-10-15(12,13)6-8-7-4-2-3-5-9(7)14-11-8/h2-5,10H,6H2,1H3
InChIKeyIFLCNEUQVNHBJU-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.88
Rot. Bonds3

About 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide (PubChem CID 12506974) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide
PubChem CID12506974
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C9H10N2O3S/c1-10-15(12,13)6-8-7-4-2-3-5-9(7)14-11-8/h2-5,10H,6H2,1H3
InChIKeyIFLCNEUQVNHBJU-UHFFFAOYSA-N
XLogP0.88
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide (CID 12506974) is 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide?
The InChIKey is IFLCNEUQVNHBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-10-15(12,13)6-8-7-4-2-3-5-9(7)14-11-8/h2-5,10H,6H2,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide has a molecular weight of 226.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 12506974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).