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

C19H17ClF4N2O5S — CID 23439438

IUPAC4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2F)cc1
InChIInChI=1S/C19H17ClF4N2O5S/c1-18(29,19(22,23)24)17(28)25-12-8-9-13(15(21)14(12)20)32(30,31)11-6-4-10(5-7-11)16(27)26(2)3/h4-9,29H,1-3H3,(H,25,28)
InChIKeyZEGRURKYQZTGDL-UHFFFAOYSA-N
MW496.87 g/mol
LogP3.27
Rot. Bonds5

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

4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide (PubChem CID 23439438) has the molecular formula C19H17ClF4N2O5S and a molecular weight of 496.87 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide
PubChem CID23439438
Molecular FormulaC19H17ClF4N2O5S
Molecular Weight496.87 g/mol
Exact Mass496.05
IUPAC Name4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2F)cc1
InChIInChI=1S/C19H17ClF4N2O5S/c1-18(29,19(22,23)24)17(28)25-12-8-9-13(15(21)14(12)20)32(30,31)11-6-4-10(5-7-11)16(27)26(2)3/h4-9,29H,1-3H3,(H,25,28)
InChIKeyZEGRURKYQZTGDL-UHFFFAOYSA-N
XLogP3.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 53.27
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,N-dimethylbenzamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide (CID 23439438) is 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide is CN(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,N-dimethylbenzamide?
The InChIKey is ZEGRURKYQZTGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O5S/c1-18(29,19(22,23)24)17(28)25-12-8-9-13(15(21)14(12)20)32(30,31)11-6-4-10(5-7-11)16(27)26(2)3/h4-9,29H,1-3H3,(H,25,28).
What are the key properties of 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide?
4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide has a molecular weight of 496.87 g/mol, XLogP of 3.27, 5 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,N-dimethylbenzamide is sourced from PubChem (CID 23439438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).