2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine

C11H15N3O3S — CID 79892602

IUPAC2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
SMILESCN(CCS(C)(=O)=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C11H15N3O3S/c1-14(5-6-18(2,15)16)11-13-9-4-3-8(12)7-10(9)17-11/h3-4,7H,5-6,12H2,1-2H3
InChIKeyNPYXVLMOEJPPNO-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.89
Rot. Bonds4

About 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine

2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79892602) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79892602
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
SMILESCN(CCS(C)(=O)=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C11H15N3O3S/c1-14(5-6-18(2,15)16)11-13-9-4-3-8(12)7-10(9)17-11/h3-4,7H,5-6,12H2,1-2H3
InChIKeyNPYXVLMOEJPPNO-UHFFFAOYSA-N
XLogP0.89
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine (CID 79892602) is 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine is CN(CCS(C)(=O)=O)c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is NPYXVLMOEJPPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-14(5-6-18(2,15)16)11-13-9-4-3-8(12)7-10(9)17-11/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine?
2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 269.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79892602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).