N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide

C26H22BrF3N2O2S — CID 21434108

IUPACN-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H22BrF3N2O2S/c1-14-15(13-31)11-20(25(2,3)4)23(33)22(14)24(34)32-21-10-9-18(12-19(21)26(28,29)30)35-17-7-5-16(27)6-8-17/h5-12,33H,1-4H3,(H,32,34)
InChIKeyKXSARMHQKUGGEV-UHFFFAOYSA-N
MW563.44 g/mol
LogP8.05
Rot. Bonds4

About N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide

N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide (PubChem CID 21434108) has the molecular formula C26H22BrF3N2O2S and a molecular weight of 563.44 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
PubChem CID21434108
Molecular FormulaC26H22BrF3N2O2S
Molecular Weight563.44 g/mol
Exact Mass562.05
IUPAC NameN-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H22BrF3N2O2S/c1-14-15(13-31)11-20(25(2,3)4)23(33)22(14)24(34)32-21-10-9-18(12-19(21)26(28,29)30)35-17-7-5-16(27)6-8-17/h5-12,33H,1-4H3,(H,32,34)
InChIKeyKXSARMHQKUGGEV-UHFFFAOYSA-N
XLogP8.05
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 11962552
3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 11962591
3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 11962597
N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide
CID 21434099
N-[4-(4-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
CID 21434113
3-tert-butyl-N-[4-(4-chlorophenyl)sulfonyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide
CID 21434114
3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide
CID 21434118
3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide
CID 21434124
2'-Trifluoromethyl-4'-(4-bromophenylsulphinyl)-5-cyano-3-t-butyl-6-methylsalicylanilide
CID 21434136
3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide
CID 57432656
3-tert-Butyl-N-(2-cyano-4-trifluoromethanesulfonyl-phenyl)-5-fluoro-2-hydroxy-6-methyl-benzamide
CID 57432657
3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide
CID 57432663

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide (CID 21434108) is N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide is Cc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The InChIKey is KXSARMHQKUGGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O2S/c1-14-15(13-31)11-20(25(2,3)4)23(33)22(14)24(34)32-21-10-9-18(12-19(21)26(28,29)30)35-17-7-5-16(27)6-8-17/h5-12,33H,1-4H3,(H,32,34).
What are the key properties of N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide has a molecular weight of 563.44 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 21434108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).