1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

C22H22ClN5O2S — CID 118682973

IUPAC1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H22ClN5O2S/c23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h1-6,11-13,15-16H,7-10,14H2,(H,25,26)
InChIKeyFAVFCXAHEJBHRS-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.18
Rot. Bonds5

About 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (PubChem CID 118682973) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
PubChem CID118682973
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H22ClN5O2S/c23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h1-6,11-13,15-16H,7-10,14H2,(H,25,26)
InChIKeyFAVFCXAHEJBHRS-UHFFFAOYSA-N
XLogP4.18
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl-[4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 118674355
1-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole
CID 118678083
1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118674389
cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 130434277
2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118682900
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
CID 118674361
1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683181
1-[(1-cyclohexylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683173
5-(1H-pyrazol-4-yl)-1-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]indazole
CID 118674487
2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 118674393
3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 130455789
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 63400920

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (CID 118682973) is 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The canonical SMILES for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is O=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The InChIKey is FAVFCXAHEJBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h1-6,11-13,15-16H,7-10,14H2,(H,25,26).
What are the key properties of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole has a molecular weight of 455.97 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is sourced from PubChem (CID 118682973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).