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

C24H33NO5S — CID 51359558

IUPAC4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(C)cc3)cccc2O1
InChIInChI=1S/C24H33NO5S/c1-4-6-15-25-17-21(18-28-16-7-5-2)30-23-10-8-9-22(24(23)31(25,26)27)29-20-13-11-19(3)12-14-20/h8-14,21H,4-7,15-18H2,1-3H3
InChIKeyRGRJCQDBVMKSFM-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.16
Rot. Bonds10

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

4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359558) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359558
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Name4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(C)cc3)cccc2O1
InChIInChI=1S/C24H33NO5S/c1-4-6-15-25-17-21(18-28-16-7-5-2)30-23-10-8-9-22(24(23)31(25,26)27)29-20-13-11-19(3)12-14-20/h8-14,21H,4-7,15-18H2,1-3H3
InChIKeyRGRJCQDBVMKSFM-UHFFFAOYSA-N
XLogP5.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359558) is 4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(C)cc3)cccc2O1.
What is the InChIKey of 4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is RGRJCQDBVMKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-4-6-15-25-17-21(18-28-16-7-5-2)30-23-10-8-9-22(24(23)31(25,26)27)29-20-13-11-19(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-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 447.60 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).