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 45271712

IUPAC8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H](C)C3)cc1)C(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-BHWOZTKKSA-N
MW459.61 g/mol
LogP4.49
Rot. Bonds7

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

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 45271712) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is 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 Name8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID45271712
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H](C)C3)cc1)C(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-BHWOZTKKSA-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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Frequently Asked Questions

What is the IUPAC name of 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 8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 45271712) is 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 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 8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H](C)C3)cc1)C(C)S2(=O)=O.
What is the InChIKey of 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-BHWOZTKKSA-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 8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
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 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 45271712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).