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

C22H27NO4S — CID 45268315

IUPAC3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCC1C(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
InChIKeyITYMMRKSCDTSQX-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.85
Rot. Bonds6

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

3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 45268315) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID45268315
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCC1C(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
InChIKeyITYMMRKSCDTSQX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 45268315) is 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is CC1C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is ITYMMRKSCDTSQX-UHFFFAOYSA-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.
What are the key properties of 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
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 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 45268315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).