1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine

C14H21NO5S2 — CID 71883836

IUPAC1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine
SMILESCC(C)=CCS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1
InChIInChI=1S/C14H21NO5S2/c1-12(2)7-10-21(16,17)11-13-5-6-14(20-13)22(18,19)15-8-3-4-9-15/h5-7H,3-4,8-11H2,1-2H3
InChIKeyRRGUZKCPVCCSOD-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.95
Rot. Bonds6

About 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine

1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine (PubChem CID 71883836) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine
PubChem CID71883836
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine
SMILESCC(C)=CCS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1
InChIInChI=1S/C14H21NO5S2/c1-12(2)7-10-21(16,17)11-13-5-6-14(20-13)22(18,19)15-8-3-4-9-15/h5-7H,3-4,8-11H2,1-2H3
InChIKeyRRGUZKCPVCCSOD-UHFFFAOYSA-N
XLogP1.95
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine?
The IUPAC name of 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine (CID 71883836) is 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine?
The canonical SMILES for 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine is CC(C)=CCS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1.
What is the InChIKey of 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine?
The InChIKey is RRGUZKCPVCCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-12(2)7-10-21(16,17)11-13-5-6-14(20-13)22(18,19)15-8-3-4-9-15/h5-7H,3-4,8-11H2,1-2H3.
What are the key properties of 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine?
1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine has a molecular weight of 347.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine is sourced from PubChem (CID 71883836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).