(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C23H29NO5S — CID 59396748

IUPAC(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1S(=O)(=O)[C@@H](C)[C@H](c1ccc(OCCCN3CCCC3)cc1)O2
InChIInChI=1S/C23H29NO5S/c1-17-22(29-21-8-5-7-20(27-2)23(21)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-12,17,22H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1
InChIKeyOEPQINMROZHEAJ-HTAPYJJXSA-N
MW431.55 g/mol
LogP3.86
Rot. Bonds7

About (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 59396748) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID59396748
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1S(=O)(=O)[C@@H](C)[C@H](c1ccc(OCCCN3CCCC3)cc1)O2
InChIInChI=1S/C23H29NO5S/c1-17-22(29-21-8-5-7-20(27-2)23(21)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-12,17,22H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1
InChIKeyOEPQINMROZHEAJ-HTAPYJJXSA-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'}

Analyze (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396723
5-methoxy-2-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 147416054
(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
1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
CID 45268283
(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
(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 143448865
1-[3-(2-fluoro-6-methoxyphenoxy)propyl]pyrrolidine
CID 135155342
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11545644
1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
CID 21154614

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 59396748) is (2S,3S)-5-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 (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1S(=O)(=O)[C@@H](C)[C@H](c1ccc(OCCCN3CCCC3)cc1)O2.
What is the InChIKey of (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is OEPQINMROZHEAJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-17-22(29-21-8-5-7-20(27-2)23(21)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-12,17,22H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
(2S,3S)-5-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 (2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 59396748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).