(E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide

C16H25N2O2S+ — CID 8823993

IUPAC(E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCCC[NH+]1CCCCC1
InChIInChI=1S/C16H24N2O2S/c19-21(20,15-10-16-8-3-1-4-9-16)17-11-7-14-18-12-5-2-6-13-18/h1,3-4,8-10,15,17H,2,5-7,11-14H2/p+1/b15-10+
InChIKeyMGXVQVPEYCRZKK-XNTDXEJSSA-O
MW309.45 g/mol
LogP1.04
Rot. Bonds7

About (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide

(E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide (PubChem CID 8823993) has the molecular formula C16H25N2O2S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide
PubChem CID8823993
Molecular FormulaC16H25N2O2S+
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Name(E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCCC[NH+]1CCCCC1
InChIInChI=1S/C16H24N2O2S/c19-21(20,15-10-16-8-3-1-4-9-16)17-11-7-14-18-12-5-2-6-13-18/h1,3-4,8-10,15,17H,2,5-7,11-14H2/p+1/b15-10+
InChIKeyMGXVQVPEYCRZKK-XNTDXEJSSA-O
XLogP1.04
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-aminoethyl)-2-phenylethenesulfonamide
CID 43603519
(E)-N-[2-(ethylamino)ethyl]-2-phenylethenesulfonamide
CID 55100588
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
(E)-N-[3-(2-methoxyethoxy)propyl]-2-phenylethenesulfonamide
CID 47121888
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
CID 103834908
(E)-2-phenyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]ethenesulfonamide
CID 34105825
N-[2-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]ethyl]cyclohexanecarboxamide
CID 55854406
(Z)-N-cyclohexyl-2-phenylethenesulfonamide
CID 2458985
2-(2-phenylethenylsulfonylamino)acetate
CID 4137274
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
N-(2-fluorophenyl)-2-[[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 42766043

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide?
The IUPAC name of (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide (CID 8823993) is (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide.
What is the SMILES notation for (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide?
The canonical SMILES for (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)NCCC[NH+]1CCCCC1.
What is the InChIKey of (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide?
The InChIKey is MGXVQVPEYCRZKK-XNTDXEJSSA-O. The full InChI is InChI=1S/C16H24N2O2S/c19-21(20,15-10-16-8-3-1-4-9-16)17-11-7-14-18-12-5-2-6-13-18/h1,3-4,8-10,15,17H,2,5-7,11-14H2/p+1/b15-10+.
What are the key properties of (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide?
(E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide has a molecular weight of 309.45 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide is sourced from PubChem (CID 8823993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).