[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate

C15H18N2O6S — CID 141407070

IUPAC[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate
SMILESCC=CC(=O)N1CCC[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H18N2O6S/c1-2-4-15(18)16-10-3-5-13(11-16)23-24(21,22)14-8-6-12(7-9-14)17(19)20/h2,4,6-9,13H,3,5,10-11H2,1H3/t13-/m0/s1
InChIKeyZJJRMIYJEBNPEY-ZDUSSCGKSA-N
MW354.38 g/mol
LogP1.87
Rot. Bonds5

About [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate

[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate (PubChem CID 141407070) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate
PubChem CID141407070
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate
SMILESCC=CC(=O)N1CCC[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H18N2O6S/c1-2-4-15(18)16-10-3-5-13(11-16)23-24(21,22)14-8-6-12(7-9-14)17(19)20/h2,4,6-9,13H,3,5,10-11H2,1H3/t13-/m0/s1
InChIKeyZJJRMIYJEBNPEY-ZDUSSCGKSA-N
XLogP1.87
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496267
1-(3-pyridin-4-yloxypiperidin-1-yl)but-2-en-1-one
CID 171137326
(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054797
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054765
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
2-(4-nitrophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255781
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate (CID 141407070) is [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate is CC=CC(=O)N1CCC[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate?
The InChIKey is ZJJRMIYJEBNPEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-2-4-15(18)16-10-3-5-13(11-16)23-24(21,22)14-8-6-12(7-9-14)17(19)20/h2,4,6-9,13H,3,5,10-11H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate?
[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate has a molecular weight of 354.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 141407070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).