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

C19H18ClF3N2O6S — CID 22287131

IUPAC2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C(=O)NCCO)cc1Cl)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O6S/c1-18(29,19(21,22)23)17(28)25-14-7-6-11(10-13(14)20)32(30,31)15-5-3-2-4-12(15)16(27)24-8-9-26/h2-7,10,26,29H,8-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyJIGZFRYTTZGETC-UHFFFAOYSA-N
MW494.88 g/mol
LogP2.15
Rot. Bonds7

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

2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide (PubChem CID 22287131) has the molecular formula C19H18ClF3N2O6S and a molecular weight of 494.88 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide
PubChem CID22287131
Molecular FormulaC19H18ClF3N2O6S
Molecular Weight494.88 g/mol
Exact Mass494.05
IUPAC Name2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C(=O)NCCO)cc1Cl)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O6S/c1-18(29,19(21,22)23)17(28)25-14-7-6-11(10-13(14)20)32(30,31)15-5-3-2-4-12(15)16(27)24-8-9-26/h2-7,10,26,29H,8-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyJIGZFRYTTZGETC-UHFFFAOYSA-N
XLogP2.15
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.88
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide (CID 22287131) is 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C(=O)NCCO)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide?
The InChIKey is JIGZFRYTTZGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O6S/c1-18(29,19(21,22)23)17(28)25-14-7-6-11(10-13(14)20)32(30,31)15-5-3-2-4-12(15)16(27)24-8-9-26/h2-7,10,26,29H,8-9H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide?
2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide has a molecular weight of 494.88 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 22287131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).