2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole

C16H17N3O3S — CID 118581574

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(OC)ccc2n1C
InChIInChI=1S/C16H17N3O3S/c1-4-23(20,21)14-6-5-9-17-15(14)16-18-12-10-11(22-3)7-8-13(12)19(16)2/h5-10H,4H2,1-3H3
InChIKeyXJISIFAUJSVCDV-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole

2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole (PubChem CID 118581574) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole
PubChem CID118581574
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(OC)ccc2n1C
InChIInChI=1S/C16H17N3O3S/c1-4-23(20,21)14-6-5-9-17-15(14)16-18-12-10-11(22-3)7-8-13(12)19(16)2/h5-10H,4H2,1-3H3
InChIKeyXJISIFAUJSVCDV-UHFFFAOYSA-N
XLogP2.44
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole (CID 118581574) is 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(OC)ccc2n1C.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole?
The InChIKey is XJISIFAUJSVCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-4-23(20,21)14-6-5-9-17-15(14)16-18-12-10-11(22-3)7-8-13(12)19(16)2/h5-10H,4H2,1-3H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole?
2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole has a molecular weight of 331.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole is sourced from PubChem (CID 118581574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).