2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole

C22H28FN5O2S — CID 70019027

IUPAC2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole
SMILESCC1=NNN(CCCC2CCC(c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)N1
InChIInChI=1S/C22H28FN5O2S/c1-16-5-12-21(13-6-16)31(29,30)28-20(4-3-15-27-25-17(2)24-26-27)11-14-22(28)18-7-9-19(23)10-8-18/h5-10,12-13,20,22,26H,3-4,11,14-15H2,1-2H3,(H,24,25)
InChIKeyGKQMAPHNFLKSPB-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.47
Rot. Bonds7

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

2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole (PubChem CID 70019027) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole
PubChem CID70019027
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole
SMILESCC1=NNN(CCCC2CCC(c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)N1
InChIInChI=1S/C22H28FN5O2S/c1-16-5-12-21(13-6-16)31(29,30)28-20(4-3-15-27-25-17(2)24-26-27)11-14-22(28)18-7-9-19(23)10-8-18/h5-10,12-13,20,22,26H,3-4,11,14-15H2,1-2H3,(H,24,25)
InChIKeyGKQMAPHNFLKSPB-UHFFFAOYSA-N
XLogP3.47
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
CID 22250490
1-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]pyrazole
CID 10224403
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
1-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]imidazole
CID 10137364
2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 10201316
2-[4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butyl]tetrazole
CID 10203835
[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide
CID 22250424
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
5-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2H-tetrazole
CID 22250448

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole (CID 70019027) is 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole is CC1=NNN(CCCC2CCC(c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)N1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole?
The InChIKey is GKQMAPHNFLKSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-16-5-12-21(13-6-16)31(29,30)28-20(4-3-15-27-25-17(2)24-26-27)11-14-22(28)18-7-9-19(23)10-8-18/h5-10,12-13,20,22,26H,3-4,11,14-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole?
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole has a molecular weight of 445.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 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]-5-methyl-1,3-dihydrotetrazole is sourced from PubChem (CID 70019027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).