4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium

C18H18N2O5SY — CID 159714639

IUPAC4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium
SMILESC/C=C(\C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)c1cc[n+](CC(C)=O)cc1.[Y]
InChIInChI=1S/C18H18N2O5S.Y/c1-3-17(14-8-10-20(11-9-14)12-13(2)21)18(22)19-15-4-6-16(7-5-15)26(23,24)25;/h3-11H,12H2,1-2H3,(H-,19,22,23,24,25);/b17-3-;
InChIKeyDFLUABLWEAMTCM-UMNZIYLQSA-N
MW463.32 g/mol
LogP1.51
Rot. Bonds6

About 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium

4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium (PubChem CID 159714639) has the molecular formula C18H18N2O5SY and a molecular weight of 463.32 g/mol. Its IUPAC name is 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium.

Molecular Properties

Compound Name4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium
PubChem CID159714639
Molecular FormulaC18H18N2O5SY
Molecular Weight463.32 g/mol
Exact Mass463.00
IUPAC Name4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium
SMILESC/C=C(\C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)c1cc[n+](CC(C)=O)cc1.[Y]
InChIInChI=1S/C18H18N2O5S.Y/c1-3-17(14-8-10-20(11-9-14)12-13(2)21)18(22)19-15-4-6-16(7-5-15)26(23,24)25;/h3-11H,12H2,1-2H3,(H-,19,22,23,24,25);/b17-3-;
InChIKeyDFLUABLWEAMTCM-UMNZIYLQSA-N
XLogP1.51
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate
CID 88792537
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
CID 20688392
(E)-N-[4-(tert-butylsulfamoyl)phenyl]-2,3-diphenylprop-2-enamide
CID 6523072
4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
CID 174843507
4-acetamidobenzenesulfonic acid chloride
CID 53446633
2,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 2937591
N-(4-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827705
N-[4-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]acetamide
CID 148879032
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127593
(E)-N-(4-ethylphenyl)-2,3-diphenylprop-2-enamide
CID 6534390
dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate
CID 158211243

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium?
The IUPAC name of 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium (CID 159714639) is 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium.
What is the SMILES notation for 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium?
The canonical SMILES for 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium is C/C=C(\C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)c1cc[n+](CC(C)=O)cc1.[Y].
What is the InChIKey of 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium?
The InChIKey is DFLUABLWEAMTCM-UMNZIYLQSA-N. The full InChI is InChI=1S/C18H18N2O5S.Y/c1-3-17(14-8-10-20(11-9-14)12-13(2)21)18(22)19-15-4-6-16(7-5-15)26(23,24)25;/h3-11H,12H2,1-2H3,(H-,19,22,23,24,25);/b17-3-;.
What are the key properties of 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium?
4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium has a molecular weight of 463.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-[1-(2-oxopropyl)pyridin-1-ium-4-yl]but-2-enoyl]amino]benzenesulfonate;yttrium is sourced from PubChem (CID 159714639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).