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

C16H18N2O4S — CID 118738467

IUPAC2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCCN1CC(COc2ccccc2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C16H18N2O4S/c1-2-18-11-14(12-21-13-7-4-3-5-8-13)22-16-15(23(18,19)20)9-6-10-17-16/h3-10,14H,2,11-12H2,1H3
InChIKeyCMBLQWCISULZDS-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.93
Rot. Bonds4

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

2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738467) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738467
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCCN1CC(COc2ccccc2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C16H18N2O4S/c1-2-18-11-14(12-21-13-7-4-3-5-8-13)22-16-15(23(18,19)20)9-6-10-17-16/h3-10,14H,2,11-12H2,1H3
InChIKeyCMBLQWCISULZDS-UHFFFAOYSA-N
XLogP1.93
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738467) is 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide is CCN1CC(COc2ccccc2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is CMBLQWCISULZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-18-11-14(12-21-13-7-4-3-5-8-13)22-16-15(23(18,19)20)9-6-10-17-16/h3-10,14H,2,11-12H2,1H3.
What are the key properties of 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 334.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).