(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C25H33NO5S — CID 59396731

IUPAC(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@H](C)C3)cc1)[C@H](C)S2(=O)=O
InChIInChI=1S/C25H33NO5S/c1-18-7-5-14-26(17-18)15-6-16-30-21-12-10-20(11-13-21)24-19(2)32(27,28)23-9-4-8-22(29-3)25(23)31-24/h4,8-13,18-19,24H,5-7,14-17H2,1-3H3/t18-,19-,24+/m0/s1
InChIKeyWTJRFDFYOQEAAP-AXHZCLLHSA-N
MW459.61 g/mol
LogP4.49
Rot. Bonds7

About (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 59396731) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID59396731
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@H](C)C3)cc1)[C@H](C)S2(=O)=O
InChIInChI=1S/C25H33NO5S/c1-18-7-5-14-26(17-18)15-6-16-30-21-12-10-20(11-13-21)24-19(2)32(27,28)23-9-4-8-22(29-3)25(23)31-24/h4,8-13,18-19,24H,5-7,14-17H2,1-3H3/t18-,19-,24+/m0/s1
InChIKeyWTJRFDFYOQEAAP-AXHZCLLHSA-N
XLogP4.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.49
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

1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine
CID 67276615
(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396748
(2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396723
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 68725340
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine
CID 143322433
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
(2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 67276420
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 59396731) is (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@H](C)C3)cc1)[C@H](C)S2(=O)=O.
What is the InChIKey of (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is WTJRFDFYOQEAAP-AXHZCLLHSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-18-7-5-14-26(17-18)15-6-16-30-21-12-10-20(11-13-21)24-19(2)32(27,28)23-9-4-8-22(29-3)25(23)31-24/h4,8-13,18-19,24H,5-7,14-17H2,1-3H3/t18-,19-,24+/m0/s1.
What are the key properties of (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 459.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 59396731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).