11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide

C19H16N2O4S — CID 10384395

IUPAC11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3ccccc3OS(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C19H16N2O4S/c1-24-15-10-8-14(9-11-15)13-21-16-5-2-3-6-17(16)25-26(22,23)18-7-4-12-20-19(18)21/h2-12H,13H2,1H3
InChIKeyYVBLGVMUBFCMAO-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.51
Rot. Bonds3

About 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide

11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide (PubChem CID 10384395) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide.

Molecular Properties

Compound Name11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide
PubChem CID10384395
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3ccccc3OS(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C19H16N2O4S/c1-24-15-10-8-14(9-11-15)13-21-16-5-2-3-6-17(16)25-26(22,23)18-7-4-12-20-19(18)21/h2-12H,13H2,1H3
InChIKeyYVBLGVMUBFCMAO-UHFFFAOYSA-N
XLogP3.51
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.51
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 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
The IUPAC name of 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide (CID 10384395) is 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide.
What is the SMILES notation for 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
The canonical SMILES for 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide is COc1ccc(CN2c3ccccc3OS(=O)(=O)c3cccnc32)cc1.
What is the InChIKey of 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
The InChIKey is YVBLGVMUBFCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-24-15-10-8-14(9-11-15)13-21-16-5-2-3-6-17(16)25-26(22,23)18-7-4-12-20-19(18)21/h2-12H,13H2,1H3.
What are the key properties of 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide has a molecular weight of 368.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide is sourced from PubChem (CID 10384395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).