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

C14H22N2O4S — CID 118738471

IUPAC2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCCN1CC(COC(C)(C)C)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-5-16-9-11(10-19-14(2,3)4)20-12-6-7-15-8-13(12)21(16,17)18/h6-8,11H,5,9-10H2,1-4H3
InChIKeyUQNOYMJJHKGMQS-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.67
Rot. Bonds3

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

2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738471) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738471
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCCN1CC(COC(C)(C)C)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-5-16-9-11(10-19-14(2,3)4)20-12-6-7-15-8-13(12)21(16,17)18/h6-8,11H,5,9-10H2,1-4H3
InChIKeyUQNOYMJJHKGMQS-UHFFFAOYSA-N
XLogP1.67
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738471) is 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is CCN1CC(COC(C)(C)C)Oc2ccncc2S1(=O)=O.
What is the InChIKey of 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is UQNOYMJJHKGMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-16-9-11(10-19-14(2,3)4)20-12-6-7-15-8-13(12)21(16,17)18/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 314.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).