4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C27H35NO5S — CID 51359517

IUPAC4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC#CCN1CC(COCCCC)Oc2cccc(Oc3ccc(C(C)(C)C)c(C)c3)c2S1(=O)=O
InChIInChI=1S/C27H35NO5S/c1-7-9-16-31-19-22-18-28(15-8-2)34(29,30)26-24(11-10-12-25(26)33-22)32-21-13-14-23(20(3)17-21)27(4,5)6/h2,10-14,17,22H,7,9,15-16,18-19H2,1,3-6H3
InChIKeyBGOIZRFAPVLLNA-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.29
Rot. Bonds8

About 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359517) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359517
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC#CCN1CC(COCCCC)Oc2cccc(Oc3ccc(C(C)(C)C)c(C)c3)c2S1(=O)=O
InChIInChI=1S/C27H35NO5S/c1-7-9-16-31-19-22-18-28(15-8-2)34(29,30)26-24(11-10-12-25(26)33-22)32-21-13-14-23(20(3)17-21)27(4,5)6/h2,10-14,17,22H,7,9,15-16,18-19H2,1,3-6H3
InChIKeyBGOIZRFAPVLLNA-UHFFFAOYSA-N
XLogP5.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359517) is 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C#CCN1CC(COCCCC)Oc2cccc(Oc3ccc(C(C)(C)C)c(C)c3)c2S1(=O)=O.
What is the InChIKey of 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is BGOIZRFAPVLLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-7-9-16-31-19-22-18-28(15-8-2)34(29,30)26-24(11-10-12-25(26)33-22)32-21-13-14-23(20(3)17-21)27(4,5)6/h2,10-14,17,22H,7,9,15-16,18-19H2,1,3-6H3.
What are the key properties of 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 485.65 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).