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

C17H20N2O5S — CID 118738470

IUPAC2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCCN1CC(COc2ccc(OC)cc2)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C17H20N2O5S/c1-3-19-11-15(12-23-14-6-4-13(22-2)5-7-14)24-16-8-9-18-10-17(16)25(19,20)21/h4-10,15H,3,11-12H2,1-2H3
InChIKeyQXJCVDUJQNASKC-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.94
Rot. Bonds5

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

2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738470) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738470
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCCN1CC(COc2ccc(OC)cc2)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C17H20N2O5S/c1-3-19-11-15(12-23-14-6-4-13(22-2)5-7-14)24-16-8-9-18-10-17(16)25(19,20)21/h4-10,15H,3,11-12H2,1-2H3
InChIKeyQXJCVDUJQNASKC-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738470) is 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is CCN1CC(COc2ccc(OC)cc2)Oc2ccncc2S1(=O)=O.
What is the InChIKey of 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is QXJCVDUJQNASKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-19-11-15(12-23-14-6-4-13(22-2)5-7-14)24-16-8-9-18-10-17(16)25(19,20)21/h4-10,15H,3,11-12H2,1-2H3.
What are the key properties of 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
2-ethyl-4-[(4-methoxyphenoxy)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 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).