3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride

C17H13ClF3N3O3S — CID 90382210

IUPAC3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
SMILESCCS(=O)(=O)c1cc(C(=O)Cl)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H13ClF3N3O3S/c1-3-28(26,27)13-6-9(14(18)25)4-5-11(13)15-23-12-7-10(17(19,20)21)8-22-16(12)24(15)2/h4-8H,3H2,1-2H3
InChIKeyHAJAZUVZMICEBY-UHFFFAOYSA-N
MW431.82 g/mol
LogP3.83
Rot. Bonds4

About 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride

3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride (PubChem CID 90382210) has the molecular formula C17H13ClF3N3O3S and a molecular weight of 431.82 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride.

Molecular Properties

Compound Name3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
PubChem CID90382210
Molecular FormulaC17H13ClF3N3O3S
Molecular Weight431.82 g/mol
Exact Mass431.03
IUPAC Name3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
SMILESCCS(=O)(=O)c1cc(C(=O)Cl)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H13ClF3N3O3S/c1-3-28(26,27)13-6-9(14(18)25)4-5-11(13)15-23-12-7-10(17(19,20)21)8-22-16(12)24(15)2/h4-8H,3H2,1-2H3
InChIKeyHAJAZUVZMICEBY-UHFFFAOYSA-N
XLogP3.83
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride?
The IUPAC name of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride (CID 90382210) is 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride.
What is the SMILES notation for 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride?
The canonical SMILES for 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride is CCS(=O)(=O)c1cc(C(=O)Cl)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride?
The InChIKey is HAJAZUVZMICEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S/c1-3-28(26,27)13-6-9(14(18)25)4-5-11(13)15-23-12-7-10(17(19,20)21)8-22-16(12)24(15)2/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride?
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride has a molecular weight of 431.82 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride is sourced from PubChem (CID 90382210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).