1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

C23H25N5O2S — CID 118674337

IUPAC1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESCC1(C)CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N5O2S/c1-23(2)11-17(15-28(23)31(29,30)20-6-4-3-5-7-20)14-27-16-24-21-10-18(8-9-22(21)27)19-12-25-26-13-19/h3-10,12-13,16-17H,11,14-15H2,1-2H3,(H,25,26)
InChIKeySHJSBFXCBLBDHS-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.92
Rot. Bonds5

About 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (PubChem CID 118674337) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
PubChem CID118674337
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESCC1(C)CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N5O2S/c1-23(2)11-17(15-28(23)31(29,30)20-6-4-3-5-7-20)14-27-16-24-21-10-18(8-9-22(21)27)19-12-25-26-13-19/h3-10,12-13,16-17H,11,14-15H2,1-2H3,(H,25,26)
InChIKeySHJSBFXCBLBDHS-UHFFFAOYSA-N
XLogP3.92
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The IUPAC name of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (CID 118674337) is 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The canonical SMILES for 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is CC1(C)CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The InChIKey is SHJSBFXCBLBDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-23(2)11-17(15-28(23)31(29,30)20-6-4-3-5-7-20)14-27-16-24-21-10-18(8-9-22(21)27)19-12-25-26-13-19/h3-10,12-13,16-17H,11,14-15H2,1-2H3,(H,25,26).
What are the key properties of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole has a molecular weight of 435.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is sourced from PubChem (CID 118674337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).