(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

C22H28N2O4S — CID 143448865

IUPAC(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESC[C@H]1[C@](C)(c2ccc(OCCCN3CCCC3)cc2)Oc2cccnc2S1(=O)=O
InChIInChI=1S/C22H28N2O4S/c1-17-22(2,28-20-7-5-12-23-21(20)29(17,25)26)18-8-10-19(11-9-18)27-16-6-15-24-13-3-4-14-24/h5,7-12,17H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1
InChIKeyIPWDLDLPUALULR-HTAPYJJXSA-N
MW416.54 g/mol
LogP3.42
Rot. Bonds6

About (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide (PubChem CID 143448865) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
PubChem CID143448865
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESC[C@H]1[C@](C)(c2ccc(OCCCN3CCCC3)cc2)Oc2cccnc2S1(=O)=O
InChIInChI=1S/C22H28N2O4S/c1-17-22(2,28-20-7-5-12-23-21(20)29(17,25)26)18-8-10-19(11-9-18)27-16-6-15-24-13-3-4-14-24/h5,7-12,17H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1
InChIKeyIPWDLDLPUALULR-HTAPYJJXSA-N
XLogP3.42
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.42
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)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 68713185
3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 69153042
(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
(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396748
2-methyl-5-(3-pyrrolidin-1-ylpropoxy)pyridine
CID 129451930
4,4-dimethyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-5H-1,3-oxazole
CID 11702447
3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
CID 11617527
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
N,N-dimethyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68575652
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
5-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 67198599

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The IUPAC name of (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) is (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.
What is the SMILES notation for (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The canonical SMILES for (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is C[C@H]1[C@](C)(c2ccc(OCCCN3CCCC3)cc2)Oc2cccnc2S1(=O)=O.
What is the InChIKey of (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The InChIKey is IPWDLDLPUALULR-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-22(2,28-20-7-5-12-23-21(20)29(17,25)26)18-8-10-19(11-9-18)27-16-6-15-24-13-3-4-14-24/h5,7-12,17H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide has a molecular weight of 416.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is sourced from PubChem (CID 143448865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).