1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone

C17H24F2N2O4S — CID 119662678

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESNCCCOC1CCN(C(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C17H24F2N2O4S/c18-17(19)26(23,24)15-4-2-13(3-5-15)12-16(22)21-9-6-14(7-10-21)25-11-1-8-20/h2-5,14,17H,1,6-12,20H2
InChIKeyYROMNGDQUWZMNU-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.58
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone (PubChem CID 119662678) has the molecular formula C17H24F2N2O4S and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
PubChem CID119662678
Molecular FormulaC17H24F2N2O4S
Molecular Weight390.45 g/mol
Exact Mass390.14
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESNCCCOC1CCN(C(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C17H24F2N2O4S/c18-17(19)26(23,24)15-4-2-13(3-5-15)12-16(22)21-9-6-14(7-10-21)25-11-1-8-20/h2-5,14,17H,1,6-12,20H2
InChIKeyYROMNGDQUWZMNU-UHFFFAOYSA-N
XLogP1.58
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(1-(2-(4-(methylsulfonyl)phenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318456
3-(4-morpholin-4-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 2576722
1-(2-(4-(isopropylsulfonyl)phenyl)acetyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49721810
2-[4-(Difluoromethylsulfonyl)phenyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 72003871
2-[4-(Difluoromethylsulfonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 72003872
2-[4-(Difluoromethylsulfonyl)phenyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 72128637
2-(4-(Isopropylsulfonyl)phenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 49676750
Methyl 4-[2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]ethyl]piperazine-1-carboxylate
CID 49677062
2-(4-(isopropylsulfonyl)phenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 45504257
1-(2-(4-(isopropylthio)phenyl)acetyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49721809
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide
CID 10174865
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide
CID 10196946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone (CID 119662678) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone is NCCCOC1CCN(C(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The InChIKey is YROMNGDQUWZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O4S/c18-17(19)26(23,24)15-4-2-13(3-5-15)12-16(22)21-9-6-14(7-10-21)25-11-1-8-20/h2-5,14,17H,1,6-12,20H2.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone has a molecular weight of 390.45 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 119662678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).