4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C27H27NO5S — CID 51359538

IUPAC4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC#CCN1CC(COc2ccccc2)Oc2cccc(Oc3ccc(C(C)C)cc3)c2S1(=O)=O
InChIInChI=1S/C27H27NO5S/c1-4-17-28-18-24(19-31-22-9-6-5-7-10-22)33-26-12-8-11-25(27(26)34(28,29)30)32-23-15-13-21(14-16-23)20(2)3/h1,5-16,20,24H,17-19H2,2-3H3
InChIKeyNKOPOSRXDXSHDG-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.07
Rot. Bonds7

About 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359538) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359538
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC#CCN1CC(COc2ccccc2)Oc2cccc(Oc3ccc(C(C)C)cc3)c2S1(=O)=O
InChIInChI=1S/C27H27NO5S/c1-4-17-28-18-24(19-31-22-9-6-5-7-10-22)33-26-12-8-11-25(27(26)34(28,29)30)32-23-15-13-21(14-16-23)20(2)3/h1,5-16,20,24H,17-19H2,2-3H3
InChIKeyNKOPOSRXDXSHDG-UHFFFAOYSA-N
XLogP5.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359538) is 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C#CCN1CC(COc2ccccc2)Oc2cccc(Oc3ccc(C(C)C)cc3)c2S1(=O)=O.
What is the InChIKey of 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is NKOPOSRXDXSHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-4-17-28-18-24(19-31-22-9-6-5-7-10-22)33-26-12-8-11-25(27(26)34(28,29)30)32-23-15-13-21(14-16-23)20(2)3/h1,5-16,20,24H,17-19H2,2-3H3.
What are the key properties of 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 477.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).