2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate

C12H14N2O5S — CID 10402407

IUPAC2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate
SMILESCN(CCOS(C)(=O)=O)C(=O)c1noc2ccccc12
InChIInChI=1S/C12H14N2O5S/c1-14(7-8-18-20(2,16)17)12(15)11-9-5-3-4-6-10(9)19-13-11/h3-6H,7-8H2,1-2H3
InChIKeyNTEMUGGCVBIDBJ-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.88
Rot. Bonds5

About 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate

2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate (PubChem CID 10402407) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate
PubChem CID10402407
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate
SMILESCN(CCOS(C)(=O)=O)C(=O)c1noc2ccccc12
InChIInChI=1S/C12H14N2O5S/c1-14(7-8-18-20(2,16)17)12(15)11-9-5-3-4-6-10(9)19-13-11/h3-6H,7-8H2,1-2H3
InChIKeyNTEMUGGCVBIDBJ-UHFFFAOYSA-N
XLogP0.88
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate?
The IUPAC name of 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate (CID 10402407) is 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate?
The canonical SMILES for 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate is CN(CCOS(C)(=O)=O)C(=O)c1noc2ccccc12.
What is the InChIKey of 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate?
The InChIKey is NTEMUGGCVBIDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-14(7-8-18-20(2,16)17)12(15)11-9-5-3-4-6-10(9)19-13-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate?
2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate has a molecular weight of 298.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate is sourced from PubChem (CID 10402407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).