1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole

C14H19N3O2S — CID 81456118

IUPAC1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
SMILESCn1c(CC2CCCN2)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C14H19N3O2S/c1-17-13-6-5-11(20(2,18)19)9-12(13)16-14(17)8-10-4-3-7-15-10/h5-6,9-10,15H,3-4,7-8H2,1-2H3
InChIKeyYTLRLDNUDRQLCU-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.27
Rot. Bonds3

About 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole

1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole (PubChem CID 81456118) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
PubChem CID81456118
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
SMILESCn1c(CC2CCCN2)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C14H19N3O2S/c1-17-13-6-5-11(20(2,18)19)9-12(13)16-14(17)8-10-4-3-7-15-10/h5-6,9-10,15H,3-4,7-8H2,1-2H3
InChIKeyYTLRLDNUDRQLCU-UHFFFAOYSA-N
XLogP1.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole
CID 81456225
1,6-dimethyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 83858076
6-ethyl-1-methyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 84630966
2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole
CID 70545396
2-(azepan-2-ylmethyl)-1-methylbenzimidazole
CID 79750642
3-methyl-2-(piperidin-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 84641963
5-chloro-1-propyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 61372509
4-chloro-1-methyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 84633647
5-chloro-1-methyl-2-(2-piperidin-2-ylethyl)benzimidazole
CID 62217192
1-methyl-7-propan-2-yl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 84636819
5,7-difluoro-1-methyl-2-(piperidin-2-ylmethyl)benzimidazole
CID 84639882
1-methyl-2-(4-methylpiperidin-4-yl)-5-methylsulfonylbenzimidazole
CID 81456723

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole?
The IUPAC name of 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole (CID 81456118) is 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole?
The canonical SMILES for 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole is Cn1c(CC2CCCN2)nc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole?
The InChIKey is YTLRLDNUDRQLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-17-13-6-5-11(20(2,18)19)9-12(13)16-14(17)8-10-4-3-7-15-10/h5-6,9-10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole?
1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole has a molecular weight of 293.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole is sourced from PubChem (CID 81456118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).