2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole

C21H19N5O2S — CID 171916398

IUPAC2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(-c2cncnc2)cc1)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O2S/c27-29(28,17-9-7-15(8-10-17)16-12-22-14-23-13-16)26-11-3-6-20(26)21-24-18-4-1-2-5-19(18)25-21/h1-2,4-5,7-10,12-14,20H,3,6,11H2,(H,24,25)
InChIKeyKUDZAEBMOPIFEW-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.55
Rot. Bonds4

About 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole

2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 171916398) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
PubChem CID171916398
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(-c2cncnc2)cc1)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O2S/c27-29(28,17-9-7-15(8-10-17)16-12-22-14-23-13-16)26-11-3-6-20(26)21-24-18-4-1-2-5-19(18)25-21/h1-2,4-5,7-10,12-14,20H,3,6,11H2,(H,24,25)
InChIKeyKUDZAEBMOPIFEW-UHFFFAOYSA-N
XLogP3.55
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-pyridin-3-ylsulfonylpiperidin-2-yl]-1H-benzimidazole
CID 95828932
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 40920974
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 40920952
propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 86886087
2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 51278456
2-[1-(5-chloro-1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 55681666
2-[(2S)-1-[(2S)-2-methylbutyl]sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 129424088
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 42923469
N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide
CID 10279108
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole (CID 171916398) is 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole is O=S(=O)(c1ccc(-c2cncnc2)cc1)N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is KUDZAEBMOPIFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-29(28,17-9-7-15(8-10-17)16-12-22-14-23-13-16)26-11-3-6-20(26)21-24-18-4-1-2-5-19(18)25-21/h1-2,4-5,7-10,12-14,20H,3,6,11H2,(H,24,25).
What are the key properties of 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 405.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 171916398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).