3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide

C22H25ClF3NO4S2 — CID 57432686

IUPAC3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
SMILESCCCSc1cc(C(C)(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1C
InChIInChI=1S/C22H25ClF3NO4S2/c1-6-9-32-17-11-14(21(3,4)5)19(28)18(12(17)2)20(29)27-16-8-7-13(10-15(16)23)33(30,31)22(24,25)26/h7-8,10-11,28H,6,9H2,1-5H3,(H,27,29)
InChIKeyGTLHMPVJBXBOHM-UHFFFAOYSA-N
MW524.03 g/mol
LogP6.70
Rot. Bonds6

About 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide (PubChem CID 57432686) has the molecular formula C22H25ClF3NO4S2 and a molecular weight of 524.03 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
PubChem CID57432686
Molecular FormulaC22H25ClF3NO4S2
Molecular Weight524.03 g/mol
Exact Mass523.09
IUPAC Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
SMILESCCCSc1cc(C(C)(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1C
InChIInChI=1S/C22H25ClF3NO4S2/c1-6-9-32-17-11-14(21(3,4)5)19(28)18(12(17)2)20(29)27-16-8-7-13(10-15(16)23)33(30,31)22(24,25)26/h7-8,10-11,28H,6,9H2,1-5H3,(H,27,29)
InChIKeyGTLHMPVJBXBOHM-UHFFFAOYSA-N
XLogP6.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide?
The IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide (CID 57432686) is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide is CCCSc1cc(C(C)(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1C.
What is the InChIKey of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide?
The InChIKey is GTLHMPVJBXBOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4S2/c1-6-9-32-17-11-14(21(3,4)5)19(28)18(12(17)2)20(29)27-16-8-7-13(10-15(16)23)33(30,31)22(24,25)26/h7-8,10-11,28H,6,9H2,1-5H3,(H,27,29).
What are the key properties of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide?
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide has a molecular weight of 524.03 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide is sourced from PubChem (CID 57432686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).