[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride

C13H19ClF2N2O3S2 — CID 119593600

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2sccc2S(=O)(=O)C(F)F)C1.Cl
InChIInChI=1S/C13H18F2N2O3S2.ClH/c1-8(16)9-3-2-5-17(7-9)12(18)11-10(4-6-21-11)22(19,20)13(14)15;/h4,6,8-9,13H,2-3,5,7,16H2,1H3;1H
InChIKeyKFSXFMRYVNHYQD-UHFFFAOYSA-N
MW388.89 g/mol
LogP2.37
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 119593600) has the molecular formula C13H19ClF2N2O3S2 and a molecular weight of 388.89 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride
PubChem CID119593600
Molecular FormulaC13H19ClF2N2O3S2
Molecular Weight388.89 g/mol
Exact Mass388.05
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2sccc2S(=O)(=O)C(F)F)C1.Cl
InChIInChI=1S/C13H18F2N2O3S2.ClH/c1-8(16)9-3-2-5-17(7-9)12(18)11-10(4-6-21-11)22(19,20)13(14)15;/h4,6,8-9,13H,2-3,5,7,16H2,1H3;1H
InChIKeyKFSXFMRYVNHYQD-UHFFFAOYSA-N
XLogP2.37
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

[3-(difluoromethylsulfonyl)thiophen-2-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488818
[3-(difluoromethylsulfonyl)thiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395679
[3-(1-aminoethyl)piperidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone
CID 119593061
[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 119594454
(4-anilinopiperidin-1-yl)-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone
CID 86936158
1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119730
[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119595101
[3-(methylamino)piperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119488448
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
[3-(1-aminoethyl)piperidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 119596426
[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
CID 119595549
[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride (CID 119593600) is [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2sccc2S(=O)(=O)C(F)F)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is KFSXFMRYVNHYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S2.ClH/c1-8(16)9-3-2-5-17(7-9)12(18)11-10(4-6-21-11)22(19,20)13(14)15;/h4,6,8-9,13H,2-3,5,7,16H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 388.89 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119593600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).