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

C26H25ClF3NO6S2 — CID 11962318

IUPAC3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C26H25ClF3NO6S2/c1-14-18(15-6-8-16(9-7-15)38(5,34)35)13-19(25(2,3)4)23(32)22(14)24(33)31-21-11-10-17(12-20(21)27)39(36,37)26(28,29)30/h6-13,32H,1-5H3,(H,31,33)
InChIKeyLCKPSSUQWBMORY-UHFFFAOYSA-N
MW604.07 g/mol
LogP6.27
Rot. Bonds5

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

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide (PubChem CID 11962318) has the molecular formula C26H25ClF3NO6S2 and a molecular weight of 604.07 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
PubChem CID11962318
Molecular FormulaC26H25ClF3NO6S2
Molecular Weight604.07 g/mol
Exact Mass603.08
IUPAC Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C26H25ClF3NO6S2/c1-14-18(15-6-8-16(9-7-15)38(5,34)35)13-19(25(2,3)4)23(32)22(14)24(33)31-21-11-10-17(12-20(21)27)39(36,37)26(28,29)30/h6-13,32H,1-5H3,(H,31,33)
InChIKeyLCKPSSUQWBMORY-UHFFFAOYSA-N
XLogP6.27
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-(dimethylsulfamoyl)-2-hydroxy-6-methylbenzamide
CID 11962803
5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
CID 59191196
3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 11962591
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
CID 57432686
5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide
CID 57432688
3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 57432667
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 11962550
5-chloro-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-3-methyl-6-propan-2-ylbenzamide
CID 57432703
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
CID 57432654
N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-1-hydroxy-3-methylnaphthalene-2-carboxamide
CID 11962758
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 162581890

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide (CID 11962318) is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide is Cc1c(-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide?
The InChIKey is LCKPSSUQWBMORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO6S2/c1-14-18(15-6-8-16(9-7-15)38(5,34)35)13-19(25(2,3)4)23(32)22(14)24(33)31-21-11-10-17(12-20(21)27)39(36,37)26(28,29)30/h6-13,32H,1-5H3,(H,31,33).
What are the key properties of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide?
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide has a molecular weight of 604.07 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 11962318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).