2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole

C21H24FN5O2S — CID 22250490

IUPAC2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
SMILESCc1ccc(S(=O)(=O)N2C(CCCn3ncnn3)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN5O2S/c1-16-4-11-20(12-5-16)30(28,29)27-19(3-2-14-26-24-15-23-25-26)10-13-21(27)17-6-8-18(22)9-7-17/h4-9,11-12,15,19,21H,2-3,10,13-14H2,1H3
InChIKeyPWEFEVWCUZEYDD-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.50
Rot. Bonds7

About 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole

2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole (PubChem CID 22250490) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
PubChem CID22250490
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
SMILESCc1ccc(S(=O)(=O)N2C(CCCn3ncnn3)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN5O2S/c1-16-4-11-20(12-5-16)30(28,29)27-19(3-2-14-26-24-15-23-25-26)10-13-21(27)17-6-8-18(22)9-7-17/h4-9,11-12,15,19,21H,2-3,10,13-14H2,1H3
InChIKeyPWEFEVWCUZEYDD-UHFFFAOYSA-N
XLogP3.50
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole (CID 22250490) is 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole is Cc1ccc(S(=O)(=O)N2C(CCCn3ncnn3)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole?
The InChIKey is PWEFEVWCUZEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-16-4-11-20(12-5-16)30(28,29)27-19(3-2-14-26-24-15-23-25-26)10-13-21(27)17-6-8-18(22)9-7-17/h4-9,11-12,15,19,21H,2-3,10,13-14H2,1H3.
What are the key properties of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole?
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole has a molecular weight of 429.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole is sourced from PubChem (CID 22250490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).