4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide

C19H23F2N2O4S+ — CID 8501820

IUPAC4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
SMILESO=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H22F2N2O4S/c20-19(21)28(25,26)15-8-6-14(7-9-15)18(24)22-13-16(17-5-4-12-27-17)23-10-2-1-3-11-23/h4-9,12,16,19H,1-3,10-11,13H2,(H,22,24)/p+1/t16-/m1/s1
InChIKeyZFEPSOBNBHGBJP-MRXNPFEDSA-O
MW413.47 g/mol
LogP1.82
Rot. Bonds7

About 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide

4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide (PubChem CID 8501820) has the molecular formula C19H23F2N2O4S+ and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
PubChem CID8501820
Molecular FormulaC19H23F2N2O4S+
Molecular Weight413.47 g/mol
Exact Mass413.13
IUPAC Name4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
SMILESO=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H22F2N2O4S/c20-19(21)28(25,26)15-8-6-14(7-9-15)18(24)22-13-16(17-5-4-12-27-17)23-10-2-1-3-11-23/h4-9,12,16,19H,1-3,10-11,13H2,(H,22,24)/p+1/t16-/m1/s1
InChIKeyZFEPSOBNBHGBJP-MRXNPFEDSA-O
XLogP1.82
TPSA80.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597
4-(dimethylsulfamoyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 7719508
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9266520
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7972668
4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 7780349
N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9171913
4-(difluoromethylsulfonyl)-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 8856828
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,2-diphenylacetamide
CID 2470246
4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 9467803
4-chloro-N-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 22584561

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide (CID 8501820) is 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide is O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide?
The InChIKey is ZFEPSOBNBHGBJP-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H22F2N2O4S/c20-19(21)28(25,26)15-8-6-14(7-9-15)18(24)22-13-16(17-5-4-12-27-17)23-10-2-1-3-11-23/h4-9,12,16,19H,1-3,10-11,13H2,(H,22,24)/p+1/t16-/m1/s1.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide?
4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide is sourced from PubChem (CID 8501820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).