N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide

C19H19ClF3NO4S2 — CID 11962212

IUPACN-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide
SMILESCSc1cc(C(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1C
InChIInChI=1S/C19H19ClF3NO4S2/c1-9(2)12-8-15(29-4)10(3)16(17(12)25)18(26)24-14-6-5-11(7-13(14)20)30(27,28)19(21,22)23/h5-9,25H,1-4H3,(H,24,26)
InChIKeyYLMPYXNBORIIAU-UHFFFAOYSA-N
MW481.95 g/mol
LogP5.75
Rot. Bonds5

About N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide

N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide (PubChem CID 11962212) has the molecular formula C19H19ClF3NO4S2 and a molecular weight of 481.95 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide
PubChem CID11962212
Molecular FormulaC19H19ClF3NO4S2
Molecular Weight481.95 g/mol
Exact Mass481.04
IUPAC NameN-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide
SMILESCSc1cc(C(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1C
InChIInChI=1S/C19H19ClF3NO4S2/c1-9(2)12-8-15(29-4)10(3)16(17(12)25)18(26)24-14-6-5-11(7-13(14)20)30(27,28)19(21,22)23/h5-9,25H,1-4H3,(H,24,26)
InChIKeyYLMPYXNBORIIAU-UHFFFAOYSA-N
XLogP5.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide (CID 11962212) is N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide is CSc1cc(C(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1C.
What is the InChIKey of N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide?
The InChIKey is YLMPYXNBORIIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4S2/c1-9(2)12-8-15(29-4)10(3)16(17(12)25)18(26)24-14-6-5-11(7-13(14)20)30(27,28)19(21,22)23/h5-9,25H,1-4H3,(H,24,26).
What are the key properties of N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide?
N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide has a molecular weight of 481.95 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide is sourced from PubChem (CID 11962212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).