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

C23H29NO5S — CID 45268300

IUPAC7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1ccc2c(c1)OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIInChI=1S/C23H29NO5S/c1-17-23(29-21-16-20(27-2)10-11-22(21)30(17,25)26)18-6-8-19(9-7-18)28-15-5-14-24-12-3-4-13-24/h6-11,16-17,23H,3-5,12-15H2,1-2H3
InChIKeyGBYCXMWSDCDLFJ-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.86
Rot. Bonds7

About 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 45268300) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID45268300
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1ccc2c(c1)OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIInChI=1S/C23H29NO5S/c1-17-23(29-21-16-20(27-2)10-11-22(21)30(17,25)26)18-6-8-19(9-7-18)28-15-5-14-24-12-3-4-13-24/h6-11,16-17,23H,3-5,12-15H2,1-2H3
InChIKeyGBYCXMWSDCDLFJ-UHFFFAOYSA-N
XLogP3.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.86
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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Related Compounds

(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 44250288
3-Methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45268315
1-{3-[4-(3-Methyl-4,4-dioxido-1,4-benzoxathiin-2-yl)phenoxy]propyl}pyrrolidine
CID 45270862
(2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45272583
(2R,3R)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45273485
8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45267459
6-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45268299
8-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45270044
5-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45270863
8-Methoxy-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45270870
8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45271712
8-methoxy-3-methyl-2-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45272592

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 45268300) is 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1ccc2c(c1)OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O.
What is the InChIKey of 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is GBYCXMWSDCDLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-17-23(29-21-16-20(27-2)10-11-22(21)30(17,25)26)18-6-8-19(9-7-18)28-15-5-14-24-12-3-4-13-24/h6-11,16-17,23H,3-5,12-15H2,1-2H3.
What are the key properties of 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 431.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 45268300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).