4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole

C18H23N3O4S — CID 91630786

IUPAC4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
SMILESCC(C)c1nc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1C
InChIInChI=1S/C18H23N3O4S/c1-12(2)18-19-17(10-20(18)3)26(22,23)21-7-6-14(9-21)13-4-5-15-16(8-13)25-11-24-15/h4-5,8,10,12,14H,6-7,9,11H2,1-3H3
InChIKeyRPYUVWFJJXXGIM-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.45
Rot. Bonds4

About 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole

4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole (PubChem CID 91630786) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
PubChem CID91630786
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
SMILESCC(C)c1nc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1C
InChIInChI=1S/C18H23N3O4S/c1-12(2)18-19-17(10-20(18)3)26(22,23)21-7-6-14(9-21)13-4-5-15-16(8-13)25-11-24-15/h4-5,8,10,12,14H,6-7,9,11H2,1-3H3
InChIKeyRPYUVWFJJXXGIM-UHFFFAOYSA-N
XLogP2.45
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 91630785
(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
CID 94929661
(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 100719827
3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
CID 110603906
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 100719993
7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane
CID 90631034
6-methyl-2-[[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyridazin-3-one
CID 126863917
1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134160851
1-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-4-pyridin-2-ylpiperazine
CID 126893366
5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931683
7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
CID 90631000

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole (CID 91630786) is 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole is CC(C)c1nc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1C.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
The InChIKey is RPYUVWFJJXXGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12(2)18-19-17(10-20(18)3)26(22,23)21-7-6-14(9-21)13-4-5-15-16(8-13)25-11-24-15/h4-5,8,10,12,14H,6-7,9,11H2,1-3H3.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole has a molecular weight of 377.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole is sourced from PubChem (CID 91630786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).