4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C27H29NO5S — CID 51359546

IUPAC4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC=CCCC1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(Oc3ccc(C)cc3)cccc2O1
InChIInChI=1S/C27H29NO5S/c1-4-5-7-24-19-28(18-21-12-16-22(31-3)17-13-21)34(29,30)27-25(8-6-9-26(27)33-24)32-23-14-10-20(2)11-15-23/h4,6,8-17,24H,1,5,7,18-19H2,2-3H3
InChIKeyZLSDAOFVLJVMKF-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.71
Rot. Bonds8

About 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359546) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359546
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC=CCCC1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(Oc3ccc(C)cc3)cccc2O1
InChIInChI=1S/C27H29NO5S/c1-4-5-7-24-19-28(18-21-12-16-22(31-3)17-13-21)34(29,30)27-25(8-6-9-26(27)33-24)32-23-14-10-20(2)11-15-23/h4,6,8-17,24H,1,5,7,18-19H2,2-3H3
InChIKeyZLSDAOFVLJVMKF-UHFFFAOYSA-N
XLogP5.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359546) is 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C=CCCC1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(Oc3ccc(C)cc3)cccc2O1.
What is the InChIKey of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is ZLSDAOFVLJVMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-4-5-7-24-19-28(18-21-12-16-22(31-3)17-13-21)34(29,30)27-25(8-6-9-26(27)33-24)32-23-14-10-20(2)11-15-23/h4,6,8-17,24H,1,5,7,18-19H2,2-3H3.
What are the key properties of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 479.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).