2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole

C17H16F3N3O4S2 — CID 90327289

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2n1C
InChIInChI=1S/C17H16F3N3O4S2/c1-4-29(26,27)12-6-5-7-21-14(12)16-22-11-8-10(17(18,19)20)9-13(28(3,24)25)15(11)23(16)2/h5-9H,4H2,1-3H3
InChIKeyHZBFDTAXIULDPX-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.85
Rot. Bonds4

About 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole

2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole (PubChem CID 90327289) has the molecular formula C17H16F3N3O4S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole
PubChem CID90327289
Molecular FormulaC17H16F3N3O4S2
Molecular Weight447.46 g/mol
Exact Mass447.05
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2n1C
InChIInChI=1S/C17H16F3N3O4S2/c1-4-29(26,27)12-6-5-7-21-14(12)16-22-11-8-10(17(18,19)20)9-13(28(3,24)25)15(11)23(16)2/h5-9H,4H2,1-3H3
InChIKeyHZBFDTAXIULDPX-UHFFFAOYSA-N
XLogP2.85
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole (CID 90327289) is 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2n1C.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole?
The InChIKey is HZBFDTAXIULDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S2/c1-4-29(26,27)12-6-5-7-21-14(12)16-22-11-8-10(17(18,19)20)9-13(28(3,24)25)15(11)23(16)2/h5-9H,4H2,1-3H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole?
2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 447.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-7-methylsulfonyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 90327289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).