8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C24H31NO5S — CID 45270870

IUPAC8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(=O)=O
InChIInChI=1S/C24H31NO5S/c1-18-23(30-24-21(28-2)8-6-9-22(24)31(18,26)27)19-10-12-20(13-11-19)29-17-7-16-25-14-4-3-5-15-25/h6,8-13,18,23H,3-5,7,14-17H2,1-2H3
InChIKeyDVRYVDLSLSFVCU-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.25
Rot. Bonds7

About 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 45270870) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID45270870
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(=O)=O
InChIInChI=1S/C24H31NO5S/c1-18-23(30-24-21(28-2)8-6-9-22(24)31(18,26)27)19-10-12-20(13-11-19)29-17-7-16-25-14-4-3-5-15-25/h6,8-13,18,23H,3-5,7,14-17H2,1-2H3
InChIKeyDVRYVDLSLSFVCU-UHFFFAOYSA-N
XLogP4.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.25
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 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 45270870) is 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(=O)=O.
What is the InChIKey of 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is DVRYVDLSLSFVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-18-23(30-24-21(28-2)8-6-9-22(24)31(18,26)27)19-10-12-20(13-11-19)29-17-7-16-25-14-4-3-5-15-25/h6,8-13,18,23H,3-5,7,14-17H2,1-2H3.
What are the key properties of 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 445.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 45270870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).