4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

C17H20N2O5S — CID 118738476

IUPAC4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCOCC1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C17H20N2O5S/c1-22-12-15-11-19(10-13-3-5-14(23-2)6-4-13)25(20,21)17-9-18-8-7-16(17)24-15/h3-9,15H,10-12H2,1-2H3
InChIKeyQMZODTDWOXXMPU-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.69
Rot. Bonds5

About 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738476) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738476
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCOCC1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C17H20N2O5S/c1-22-12-15-11-19(10-13-3-5-14(23-2)6-4-13)25(20,21)17-9-18-8-7-16(17)24-15/h3-9,15H,10-12H2,1-2H3
InChIKeyQMZODTDWOXXMPU-UHFFFAOYSA-N
XLogP1.69
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738476) is 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is COCC1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cnccc2O1.
What is the InChIKey of 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is QMZODTDWOXXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-22-12-15-11-19(10-13-3-5-14(23-2)6-4-13)25(20,21)17-9-18-8-7-16(17)24-15/h3-9,15H,10-12H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 364.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).