2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate

C11H14N2O4S — CID 86637355

IUPAC2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNCc1nc2ccccc2o1
InChIInChI=1S/C11H14N2O4S/c1-18(14,15)16-7-6-12-8-11-13-9-4-2-3-5-10(9)17-11/h2-5,12H,6-8H2,1H3
InChIKeyPHGLCKJLINNWDQ-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.89
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate

2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate (PubChem CID 86637355) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate
PubChem CID86637355
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNCc1nc2ccccc2o1
InChIInChI=1S/C11H14N2O4S/c1-18(14,15)16-7-6-12-8-11-13-9-4-2-3-5-10(9)17-11/h2-5,12H,6-8H2,1H3
InChIKeyPHGLCKJLINNWDQ-UHFFFAOYSA-N
XLogP0.89
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
CID 68835192
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520108
2-ethyl-1,3-benzoxazole
CID 23239
N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide
CID 110711714
N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 69170877
N-(1,3-benzoxazol-2-ylmethyl)-4-methoxybenzamide
CID 110711644
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 81434082
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
1-[4-(1,3-benzoxazol-2-ylmethylamino)phenyl]ethanone
CID 25345215
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylethanesulfonamide
CID 110711884

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate (CID 86637355) is 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate is CS(=O)(=O)OCCNCc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate?
The InChIKey is PHGLCKJLINNWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18(14,15)16-7-6-12-8-11-13-9-4-2-3-5-10(9)17-11/h2-5,12H,6-8H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate?
2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate has a molecular weight of 270.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate is sourced from PubChem (CID 86637355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).