2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine

C21H28N2O3S — CID 86952087

IUPAC2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine
SMILESCc1cc(C)cc(C2CCCN2Cc2ccc(S(=O)(=O)N3CCCC3)o2)c1
InChIInChI=1S/C21H28N2O3S/c1-16-12-17(2)14-18(13-16)20-6-5-9-22(20)15-19-7-8-21(26-19)27(24,25)23-10-3-4-11-23/h7-8,12-14,20H,3-6,9-11,15H2,1-2H3
InChIKeyLEISAWDVKGXSRG-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.02
Rot. Bonds5

About 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine

2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine (PubChem CID 86952087) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine
PubChem CID86952087
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine
SMILESCc1cc(C)cc(C2CCCN2Cc2ccc(S(=O)(=O)N3CCCC3)o2)c1
InChIInChI=1S/C21H28N2O3S/c1-16-12-17(2)14-18(13-16)20-6-5-9-22(20)15-19-7-8-21(26-19)27(24,25)23-10-3-4-11-23/h7-8,12-14,20H,3-6,9-11,15H2,1-2H3
InChIKeyLEISAWDVKGXSRG-UHFFFAOYSA-N
XLogP4.02
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-5-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]furan-2-sulfonamide
CID 94139160
(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910850
[(2R)-1-[[(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 96528122
3-[1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103038
(2R)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine-2-carboxamide
CID 94178041
[1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 56578897
(3S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-3-ol
CID 111123221
5-methyl-3-[[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 47038783
1-propan-2-yl-4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazine
CID 86993095
4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide
CID 86952073
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine
CID 97076108
2-(1-methylimidazol-2-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazine;hydrochloride
CID 120870071

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine?
The IUPAC name of 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine (CID 86952087) is 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine is Cc1cc(C)cc(C2CCCN2Cc2ccc(S(=O)(=O)N3CCCC3)o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine?
The InChIKey is LEISAWDVKGXSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-12-17(2)14-18(13-16)20-6-5-9-22(20)15-19-7-8-21(26-19)27(24,25)23-10-3-4-11-23/h7-8,12-14,20H,3-6,9-11,15H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine?
2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine has a molecular weight of 388.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine is sourced from PubChem (CID 86952087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).