2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide

C14H13Cl2F6NO4S — CID 166391904

IUPAC2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)c1Cl
InChIInChI=1S/C14H13Cl2F6NO4S/c1-2-28(26,27)8-4-3-7(15)9(10(8)16)11(24)23-6-5-12(25,13(17,18)19)14(20,21)22/h3-4,25H,2,5-6H2,1H3,(H,23,24)
InChIKeyXKIUUQTWOXKNML-UHFFFAOYSA-N
MW476.22 g/mol
LogP3.76
Rot. Bonds6

About 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide

2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide (PubChem CID 166391904) has the molecular formula C14H13Cl2F6NO4S and a molecular weight of 476.22 g/mol. Its IUPAC name is 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide
PubChem CID166391904
Molecular FormulaC14H13Cl2F6NO4S
Molecular Weight476.22 g/mol
Exact Mass474.98
IUPAC Name2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)c1Cl
InChIInChI=1S/C14H13Cl2F6NO4S/c1-2-28(26,27)8-4-3-7(15)9(10(8)16)11(24)23-6-5-12(25,13(17,18)19)14(20,21)22/h3-4,25H,2,5-6H2,1H3,(H,23,24)
InChIKeyXKIUUQTWOXKNML-UHFFFAOYSA-N
XLogP3.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.22
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide?
The IUPAC name of 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide (CID 166391904) is 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide.
What is the SMILES notation for 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide?
The canonical SMILES for 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide is CCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)c1Cl.
What is the InChIKey of 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide?
The InChIKey is XKIUUQTWOXKNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F6NO4S/c1-2-28(26,27)8-4-3-7(15)9(10(8)16)11(24)23-6-5-12(25,13(17,18)19)14(20,21)22/h3-4,25H,2,5-6H2,1H3,(H,23,24).
What are the key properties of 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide?
2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide has a molecular weight of 476.22 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-ethylsulfonyl-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]benzamide is sourced from PubChem (CID 166391904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).