1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

C22H23N5O2S — CID 118674358

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESO=S(=O)(c1ccccc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H23N5O2S/c28-30(29,20-4-2-1-3-5-20)27-10-8-17(9-11-27)15-26-16-23-21-12-18(6-7-22(21)26)19-13-24-25-14-19/h1-7,12-14,16-17H,8-11,15H2,(H,24,25)
InChIKeyXHLOJDOMGREHHC-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.53
Rot. Bonds5

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (PubChem CID 118674358) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
PubChem CID118674358
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESO=S(=O)(c1ccccc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H23N5O2S/c28-30(29,20-4-2-1-3-5-20)27-10-8-17(9-11-27)15-26-16-23-21-12-18(6-7-22(21)26)19-13-24-25-14-19/h1-7,12-14,16-17H,8-11,15H2,(H,24,25)
InChIKeyXHLOJDOMGREHHC-UHFFFAOYSA-N
XLogP3.53
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (CID 118674358) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is O=S(=O)(c1ccccc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The InChIKey is XHLOJDOMGREHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-30(29,20-4-2-1-3-5-20)27-10-8-17(9-11-27)15-26-16-23-21-12-18(6-7-22(21)26)19-13-24-25-14-19/h1-7,12-14,16-17H,8-11,15H2,(H,24,25).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole has a molecular weight of 421.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is sourced from PubChem (CID 118674358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).