2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

C22H27F2N3O3S — CID 42914250

IUPAC2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H27F2N3O3S/c1-15-6-8-18(31(29,30)27-10-4-3-5-11-27)13-21(15)26-22(28)14-25-16(2)17-7-9-19(23)20(24)12-17/h6-9,12-13,16,25H,3-5,10-11,14H2,1-2H3,(H,26,28)
InChIKeyOIKFHZVBJZKWTP-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.74
Rot. Bonds7

About 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 42914250) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID42914250
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H27F2N3O3S/c1-15-6-8-18(31(29,30)27-10-4-3-5-11-27)13-21(15)26-22(28)14-25-16(2)17-7-9-19(23)20(24)12-17/h6-9,12-13,16,25H,3-5,10-11,14H2,1-2H3,(H,26,28)
InChIKeyOIKFHZVBJZKWTP-UHFFFAOYSA-N
XLogP3.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-difluoroanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 78821635
2-(2-fluorophenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4798645
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 41104810
methyl 3-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9375605
2-(cyclopentylamino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4135329
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-methylpentanoate
CID 7848057
2-(2,3-dimethylanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080862
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(2,4-dimethylphenyl)acetamide
CID 9376646
2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7695778
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 42914250) is 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OIKFHZVBJZKWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-15-6-8-18(31(29,30)27-10-4-3-5-11-27)13-21(15)26-22(28)14-25-16(2)17-7-9-19(23)20(24)12-17/h6-9,12-13,16,25H,3-5,10-11,14H2,1-2H3,(H,26,28).
What are the key properties of 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 451.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)ethylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 42914250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).