N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C20H22Cl3N3O3S — CID 100511260

IUPACN-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3N3O3S/c1-30(28,29)26(19-12-17(22)16(21)11-18(19)23)13-20(27)24-14-5-7-15(8-6-14)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,27)
InChIKeyLBVNOOJUVHEHIV-UHFFFAOYSA-N
MW490.84 g/mol
LogP5.04
Rot. Bonds6

About N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 100511260) has the molecular formula C20H22Cl3N3O3S and a molecular weight of 490.84 g/mol. Its IUPAC name is N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID100511260
Molecular FormulaC20H22Cl3N3O3S
Molecular Weight490.84 g/mol
Exact Mass489.04
IUPAC NameN-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3N3O3S/c1-30(28,29)26(19-12-17(22)16(21)11-18(19)23)13-20(27)24-14-5-7-15(8-6-14)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,27)
InChIKeyLBVNOOJUVHEHIV-UHFFFAOYSA-N
XLogP5.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 3272456
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510867
2-(2-chloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17312955
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502302
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100500876
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509500
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 126413055
2-(2-chloro-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 51343169
N-(2-oxo-2-piperidin-1-ylethyl)-N-(2,4,5-trichlorophenyl)methanesulfonamide
CID 1260940
N-(3-methylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 2223877

Frequently Asked Questions

What is the IUPAC name of N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 100511260) is N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is LBVNOOJUVHEHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N3O3S/c1-30(28,29)26(19-12-17(22)16(21)11-18(19)23)13-20(27)24-14-5-7-15(8-6-14)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,27).
What are the key properties of N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 490.84 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperidin-1-ylphenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 100511260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).