2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole

C24H30N4O2S — CID 54419323

IUPAC2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESCc1cccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(c3nc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C24H30N4O2S/c1-18-6-4-8-21(16-18)31(29,30)28-13-5-7-20(28)17-27-14-11-19(12-15-27)24-25-22-9-2-3-10-23(22)26-24/h2-4,6,8-10,16,19-20H,5,7,11-15,17H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyVZRGEFBKLIVZRR-FQEVSTJZSA-N
MW438.60 g/mol
LogP3.90
Rot. Bonds5

About 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole

2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole (PubChem CID 54419323) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole
PubChem CID54419323
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESCc1cccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(c3nc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C24H30N4O2S/c1-18-6-4-8-21(16-18)31(29,30)28-13-5-7-20(28)17-27-14-11-19(12-15-27)24-25-22-9-2-3-10-23(22)26-24/h2-4,6,8-10,16,19-20H,5,7,11-15,17H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyVZRGEFBKLIVZRR-FQEVSTJZSA-N
XLogP3.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole (CID 54419323) is 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole is Cc1cccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(c3nc4ccccc4[nH]3)CC2)c1.
What is the InChIKey of 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole?
The InChIKey is VZRGEFBKLIVZRR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-18-6-4-8-21(16-18)31(29,30)28-13-5-7-20(28)17-27-14-11-19(12-15-27)24-25-22-9-2-3-10-23(22)26-24/h2-4,6,8-10,16,19-20H,5,7,11-15,17H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole?
2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole has a molecular weight of 438.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 54419323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).