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

C22H27NO4S — CID 45272583

IUPAC(2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESC[C@@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C22H27NO4S/c1-17-22(27-20-7-2-3-8-21(20)28(17,24)25)18-9-11-19(12-10-18)26-16-6-15-23-13-4-5-14-23/h2-3,7-12,17,22H,4-6,13-16H2,1H3/t17-,22+/m1/s1
InChIKeyITYMMRKSCDTSQX-VGSWGCGISA-N
MW401.53 g/mol
LogP3.85
Rot. Bonds6

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

(2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 45272583) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID45272583
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESC[C@@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C22H27NO4S/c1-17-22(27-20-7-2-3-8-21(20)28(17,24)25)18-9-11-19(12-10-18)26-16-6-15-23-13-4-5-14-23/h2-3,7-12,17,22H,4-6,13-16H2,1H3/t17-,22+/m1/s1
InChIKeyITYMMRKSCDTSQX-VGSWGCGISA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(4-(methylthio)phenoxy)-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)propan-1-amine
CID 24947376
(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
2-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45271713
(2R,3R)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45273485
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 44391890
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
7-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45268300
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 45272583) is (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is C[C@@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is ITYMMRKSCDTSQX-VGSWGCGISA-N. The full InChI is InChI=1S/C22H27NO4S/c1-17-22(27-20-7-2-3-8-21(20)28(17,24)25)18-9-11-19(12-10-18)26-16-6-15-23-13-4-5-14-23/h2-3,7-12,17,22H,4-6,13-16H2,1H3/t17-,22+/m1/s1.
What are the key properties of (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
(2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 401.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 45272583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).