4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide

C20H19ClF4N2O5S — CID 23439402

IUPAC4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2F)cc1
InChIInChI=1S/C20H19ClF4N2O5S/c1-4-27(3)17(28)11-5-7-12(8-6-11)33(31,32)14-10-9-13(15(21)16(14)22)26-18(29)19(2,30)20(23,24)25/h5-10,30H,4H2,1-3H3,(H,26,29)
InChIKeyZKPKOUDLXIVJMS-UHFFFAOYSA-N
MW510.89 g/mol
LogP3.66
Rot. Bonds6

About 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide

4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide (PubChem CID 23439402) has the molecular formula C20H19ClF4N2O5S and a molecular weight of 510.89 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide
PubChem CID23439402
Molecular FormulaC20H19ClF4N2O5S
Molecular Weight510.89 g/mol
Exact Mass510.06
IUPAC Name4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2F)cc1
InChIInChI=1S/C20H19ClF4N2O5S/c1-4-27(3)17(28)11-5-7-12(8-6-11)33(31,32)14-10-9-13(15(21)16(14)22)26-18(29)19(2,30)20(23,24)25/h5-10,30H,4H2,1-3H3,(H,26,29)
InChIKeyZKPKOUDLXIVJMS-UHFFFAOYSA-N
XLogP3.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.89
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide (CID 23439402) is 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2F)cc1.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide?
The InChIKey is ZKPKOUDLXIVJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N2O5S/c1-4-27(3)17(28)11-5-7-12(8-6-11)33(31,32)14-10-9-13(15(21)16(14)22)26-18(29)19(2,30)20(23,24)25/h5-10,30H,4H2,1-3H3,(H,26,29).
What are the key properties of 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide?
4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide has a molecular weight of 510.89 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 23439402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).