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

C22H25NO4S — CID 45270862

IUPAC3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C22H25NO4S/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/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyKIJIJUXKXSTTLC-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.11
Rot. Bonds6

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

3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 45270862) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID45270862
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C22H25NO4S/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/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyKIJIJUXKXSTTLC-UHFFFAOYSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.11
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]-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide (CID 45270862) is 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide is CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is KIJIJUXKXSTTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/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/h2-3,7-12H,4-6,13-16H2,1H3.
What are the key properties of 3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide?
3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 399.51 g/mol, XLogP of 4.11, 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]-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 45270862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).