2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide

C27H28F3N3O3S — CID 100509758

IUPAC2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H28F3N3O3S/c1-20-8-14-25(15-9-20)37(35,36)33(24-7-5-6-21(18-24)27(28,29)30)19-26(34)31-22-10-12-23(13-11-22)32-16-3-2-4-17-32/h5-15,18H,2-4,16-17,19H2,1H3,(H,31,34)
InChIKeyHKCSKHDEEKAMNI-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.84
Rot. Bonds7

About 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 100509758) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID100509758
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H28F3N3O3S/c1-20-8-14-25(15-9-20)37(35,36)33(24-7-5-6-21(18-24)27(28,29)30)19-26(34)31-22-10-12-23(13-11-22)32-16-3-2-4-17-32/h5-15,18H,2-4,16-17,19H2,1H3,(H,31,34)
InChIKeyHKCSKHDEEKAMNI-UHFFFAOYSA-N
XLogP5.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 3694123
N-(3-fluorophenyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126032178
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881113
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510895
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 43876564
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126254845
2-(N-(4-fluorophenyl)sulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100511409
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide
CID 1000015
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894424
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509438
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100501304

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide (CID 100509758) is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is HKCSKHDEEKAMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-20-8-14-25(15-9-20)37(35,36)33(24-7-5-6-21(18-24)27(28,29)30)19-26(34)31-22-10-12-23(13-11-22)32-16-3-2-4-17-32/h5-15,18H,2-4,16-17,19H2,1H3,(H,31,34).
What are the key properties of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 531.60 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 100509758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).