[4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid

C13H17N3O5S — CID 123348127

IUPAC[4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)C(CS(=O)(=O)O)C1
InChIInChI=1S/C13H17N3O5S/c1-15-5-6-16(9(7-15)8-22(18,19)20)11-4-2-3-10-12(11)21-13(17)14-10/h2-4,9H,5-8H2,1H3,(H,14,17)(H,18,19,20)
InChIKeyPDPKVMAHIICTGH-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.13
Rot. Bonds3

About [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid

[4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid (PubChem CID 123348127) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid
PubChem CID123348127
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name[4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)C(CS(=O)(=O)O)C1
InChIInChI=1S/C13H17N3O5S/c1-15-5-6-16(9(7-15)8-22(18,19)20)11-4-2-3-10-12(11)21-13(17)14-10/h2-4,9H,5-8H2,1H3,(H,14,17)(H,18,19,20)
InChIKeyPDPKVMAHIICTGH-UHFFFAOYSA-N
XLogP0.13
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid?
The IUPAC name of [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid (CID 123348127) is [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid.
What is the SMILES notation for [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid?
The canonical SMILES for [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid is CN1CCN(c2cccc3[nH]c(=O)oc23)C(CS(=O)(=O)O)C1.
What is the InChIKey of [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid?
The InChIKey is PDPKVMAHIICTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-15-5-6-16(9(7-15)8-22(18,19)20)11-4-2-3-10-12(11)21-13(17)14-10/h2-4,9H,5-8H2,1H3,(H,14,17)(H,18,19,20).
What are the key properties of [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid?
[4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid has a molecular weight of 327.36 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-2-yl]methanesulfonic acid is sourced from PubChem (CID 123348127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).