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

C26H25ClF3NO5S2 — CID 57432688

IUPAC5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide
SMILESCc1c(S(=O)Cc2ccccc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C26H25ClF3NO5S2/c1-15-21(37(34)14-16-8-6-5-7-9-16)13-18(25(2,3)4)23(32)22(15)24(33)31-20-11-10-17(12-19(20)27)38(35,36)26(28,29)30/h5-13,32H,14H2,1-4H3,(H,31,33)
InChIKeyQJVHLHZHXKRUMK-UHFFFAOYSA-N
MW588.07 g/mol
LogP6.51
Rot. Bonds6

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

5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide (PubChem CID 57432688) has the molecular formula C26H25ClF3NO5S2 and a molecular weight of 588.07 g/mol. Its IUPAC name is 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide
PubChem CID57432688
Molecular FormulaC26H25ClF3NO5S2
Molecular Weight588.07 g/mol
Exact Mass587.08
IUPAC Name5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide
SMILESCc1c(S(=O)Cc2ccccc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C26H25ClF3NO5S2/c1-15-21(37(34)14-16-8-6-5-7-9-16)13-18(25(2,3)4)23(32)22(15)24(33)31-20-11-10-17(12-19(20)27)38(35,36)26(28,29)30/h5-13,32H,14H2,1-4H3,(H,31,33)
InChIKeyQJVHLHZHXKRUMK-UHFFFAOYSA-N
XLogP6.51
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide?
The IUPAC name of 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide (CID 57432688) is 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide is Cc1c(S(=O)Cc2ccccc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide?
The InChIKey is QJVHLHZHXKRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO5S2/c1-15-21(37(34)14-16-8-6-5-7-9-16)13-18(25(2,3)4)23(32)22(15)24(33)31-20-11-10-17(12-19(20)27)38(35,36)26(28,29)30/h5-13,32H,14H2,1-4H3,(H,31,33).
What are the key properties of 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide?
5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide has a molecular weight of 588.07 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 57432688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).