3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide

C25H25ClF3NO4S — CID 11962385

IUPAC3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H25ClF3NO4S/c1-13-4-18(22(31)19(5-13)24-10-14-6-15(11-24)8-16(7-14)12-24)23(32)30-21-3-2-17(9-20(21)26)35(33,34)25(27,28)29/h2-5,9,14-16,31H,6-8,10-12H2,1H3,(H,30,32)
InChIKeyCERUIKYHLYBUBV-UHFFFAOYSA-N
MW527.99 g/mol
LogP6.37
Rot. Bonds4

About 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide

3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide (PubChem CID 11962385) has the molecular formula C25H25ClF3NO4S and a molecular weight of 527.99 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide
PubChem CID11962385
Molecular FormulaC25H25ClF3NO4S
Molecular Weight527.99 g/mol
Exact Mass527.11
IUPAC Name3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H25ClF3NO4S/c1-13-4-18(22(31)19(5-13)24-10-14-6-15(11-24)8-16(7-14)12-24)23(32)30-21-3-2-17(9-20(21)26)35(33,34)25(27,28)29/h2-5,9,14-16,31H,6-8,10-12H2,1H3,(H,30,32)
InChIKeyCERUIKYHLYBUBV-UHFFFAOYSA-N
XLogP6.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 11962390
4-bromo-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-1-hydroxynaphthalene-2-carboxamide
CID 11962720
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
N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-1-hydroxy-3-methylnaphthalene-2-carboxamide
CID 11962758
N-(2-chloro-4-methylsulfonylphenyl)-2-hydroxy-5-methylbenzamide
CID 145271067
2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
CID 59191196
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-(dimethylsulfamoyl)-2-hydroxy-6-methylbenzamide
CID 11962803
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 11962318
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide (CID 11962385) is 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide is Cc1cc(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is CERUIKYHLYBUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3NO4S/c1-13-4-18(22(31)19(5-13)24-10-14-6-15(11-24)8-16(7-14)12-24)23(32)30-21-3-2-17(9-20(21)26)35(33,34)25(27,28)29/h2-5,9,14-16,31H,6-8,10-12H2,1H3,(H,30,32).
What are the key properties of 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide?
3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 527.99 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 11962385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).