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

CID 16747683
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CID 11710963
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CID 2393609
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CID 594620
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CID 88125
CID 88125
CID 24750597
CID 24750597
CID 56659407
CID 56659407
CID 1594685
CID 1594685
CID 101913340
CID 101913340
CID 44449353
CID 44449353
CID 2302831
CID 2302831
CID 2828846
CID 2828846

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).