2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole

C18H19ClN4O2S — CID 67971565

IUPAC2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
SMILESCn1c(-c2cc(N3CCC(S(C)(=O)=O)C3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C18H19ClN4O2S/c1-22-16-6-4-3-5-15(16)21-18(22)13-9-17(20-10-14(13)19)23-8-7-12(11-23)26(2,24)25/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyYNJUXVXKPJVZIF-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.91
Rot. Bonds3

About 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole

2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole (PubChem CID 67971565) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
PubChem CID67971565
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
SMILESCn1c(-c2cc(N3CCC(S(C)(=O)=O)C3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C18H19ClN4O2S/c1-22-16-6-4-3-5-15(16)21-18(22)13-9-17(20-10-14(13)19)23-8-7-12(11-23)26(2,24)25/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyYNJUXVXKPJVZIF-UHFFFAOYSA-N
XLogP2.91
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole?
The IUPAC name of 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole (CID 67971565) is 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole is Cn1c(-c2cc(N3CCC(S(C)(=O)=O)C3)ncc2Cl)nc2ccccc21.
What is the InChIKey of 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole?
The InChIKey is YNJUXVXKPJVZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-22-16-6-4-3-5-15(16)21-18(22)13-9-17(20-10-14(13)19)23-8-7-12(11-23)26(2,24)25/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole?
2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole has a molecular weight of 390.90 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole is sourced from PubChem (CID 67971565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).