4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C24H33NO6S — CID 51359550

IUPAC4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(OC)cc3)cccc2O1
InChIInChI=1S/C24H33NO6S/c1-4-6-15-25-17-21(18-29-16-7-5-2)31-23-10-8-9-22(24(23)32(25,26)27)30-20-13-11-19(28-3)12-14-20/h8-14,21H,4-7,15-18H2,1-3H3
InChIKeyXRFIYALHHNTRLQ-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.86
Rot. Bonds11

About 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359550) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359550
Molecular FormulaC24H33NO6S
Molecular Weight463.60 g/mol
Exact Mass463.20
IUPAC Name4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(OC)cc3)cccc2O1
InChIInChI=1S/C24H33NO6S/c1-4-6-15-25-17-21(18-29-16-7-5-2)31-23-10-8-9-22(24(23)32(25,26)27)30-20-13-11-19(28-3)12-14-20/h8-14,21H,4-7,15-18H2,1-3H3
InChIKeyXRFIYALHHNTRLQ-UHFFFAOYSA-N
XLogP4.86
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359550) is 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(OC)cc3)cccc2O1.
What is the InChIKey of 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is XRFIYALHHNTRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-4-6-15-25-17-21(18-29-16-7-5-2)31-23-10-8-9-22(24(23)32(25,26)27)30-20-13-11-19(28-3)12-14-20/h8-14,21H,4-7,15-18H2,1-3H3.
What are the key properties of 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 463.60 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).