4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid

C14H19NO4S2 — CID 134607294

IUPAC4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)SCCN2CC1CCOCC1
InChIInChI=1S/C14H19NO4S2/c16-21(17,18)12-1-2-13-14(9-12)20-8-5-15(13)10-11-3-6-19-7-4-11/h1-2,9,11H,3-8,10H2,(H,16,17,18)
InChIKeyJTNKEGUCECCYNF-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.27
Rot. Bonds3

About 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid

4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid (PubChem CID 134607294) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid
PubChem CID134607294
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)SCCN2CC1CCOCC1
InChIInChI=1S/C14H19NO4S2/c16-21(17,18)12-1-2-13-14(9-12)20-8-5-15(13)10-11-3-6-19-7-4-11/h1-2,9,11H,3-8,10H2,(H,16,17,18)
InChIKeyJTNKEGUCECCYNF-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid?
The IUPAC name of 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid (CID 134607294) is 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid.
What is the SMILES notation for 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid?
The canonical SMILES for 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid is O=S(=O)(O)c1ccc2c(c1)SCCN2CC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid?
The InChIKey is JTNKEGUCECCYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c16-21(17,18)12-1-2-13-14(9-12)20-8-5-15(13)10-11-3-6-19-7-4-11/h1-2,9,11H,3-8,10H2,(H,16,17,18).
What are the key properties of 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid?
4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid has a molecular weight of 329.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-7-sulfonic acid is sourced from PubChem (CID 134607294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).