(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

C21H32N4O2S — CID 29213485

IUPAC(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCC(C)CS(=O)(=O)c1ncc(CN2CC[C@H](N(C)C)C2)n1Cc1ccccc1
InChIInChI=1S/C21H32N4O2S/c1-17(2)16-28(26,27)21-22-12-20(15-24-11-10-19(14-24)23(3)4)25(21)13-18-8-6-5-7-9-18/h5-9,12,17,19H,10-11,13-16H2,1-4H3/t19-/m0/s1
InChIKeyOPTKRAPEDMJUTL-IBGZPJMESA-N
MW404.58 g/mol
LogP2.50
Rot. Bonds8

About (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 29213485) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID29213485
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCC(C)CS(=O)(=O)c1ncc(CN2CC[C@H](N(C)C)C2)n1Cc1ccccc1
InChIInChI=1S/C21H32N4O2S/c1-17(2)16-28(26,27)21-22-12-20(15-24-11-10-19(14-24)23(3)4)25(21)13-18-8-6-5-7-9-18/h5-9,12,17,19H,10-11,13-16H2,1-4H3/t19-/m0/s1
InChIKeyOPTKRAPEDMJUTL-IBGZPJMESA-N
XLogP2.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45215287
(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
CID 42098539
1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
CID 42454774
N-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 25286799
3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
CID 45207605
N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine
CID 25285953
[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45250713
(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 25274645
N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124838678
(1R)-1-[1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
CID 42517632
1-(3-benzyl-2-ethylsulfonylimidazol-4-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 56707479

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 29213485) is (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is CC(C)CS(=O)(=O)c1ncc(CN2CC[C@H](N(C)C)C2)n1Cc1ccccc1.
What is the InChIKey of (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is OPTKRAPEDMJUTL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-17(2)16-28(26,27)21-22-12-20(15-24-11-10-19(14-24)23(3)4)25(21)13-18-8-6-5-7-9-18/h5-9,12,17,19H,10-11,13-16H2,1-4H3/t19-/m0/s1.
What are the key properties of (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 404.58 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 29213485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).