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

C20H18N2O4S — CID 44582022

IUPAC11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide
SMILESCOc1ccc(CCN2c3ccccc3OS(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C20H18N2O4S/c1-25-16-10-8-15(9-11-16)12-14-22-17-5-2-3-6-18(17)26-27(23,24)19-7-4-13-21-20(19)22/h2-11,13H,12,14H2,1H3
InChIKeyVIHTTXUIZVWERP-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.55
Rot. Bonds4

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

11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide (PubChem CID 44582022) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide.

Molecular Properties

Compound Name11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide
PubChem CID44582022
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide
SMILESCOc1ccc(CCN2c3ccccc3OS(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C20H18N2O4S/c1-25-16-10-8-15(9-11-16)12-14-22-17-5-2-3-6-18(17)26-27(23,24)19-7-4-13-21-20(19)22/h2-11,13H,12,14H2,1H3
InChIKeyVIHTTXUIZVWERP-UHFFFAOYSA-N
XLogP3.55
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.55
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-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
The IUPAC name of 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide (CID 44582022) is 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide.
What is the SMILES notation for 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
The canonical SMILES for 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide is COc1ccc(CCN2c3ccccc3OS(=O)(=O)c3cccnc32)cc1.
What is the InChIKey of 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
The InChIKey is VIHTTXUIZVWERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-25-16-10-8-15(9-11-16)12-14-22-17-5-2-3-6-18(17)26-27(23,24)19-7-4-13-21-20(19)22/h2-11,13H,12,14H2,1H3.
What are the key properties of 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide?
11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide has a molecular weight of 382.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methoxyphenyl)ethyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide is sourced from PubChem (CID 44582022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).