ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate

C22H23N2O4S2+ — CID 135052313

IUPACethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(=C(NS(=O)(=O)c1ccc(C)cc1)SC)[n+]1ccc2ccccc2c1
InChIInChI=1S/C22H22N2O4S2/c1-4-28-22(25)20(24-14-13-17-7-5-6-8-18(17)15-24)21(29-3)23-30(26,27)19-11-9-16(2)10-12-19/h5-15H,4H2,1-3H3/p+1
InChIKeyDWLNIVPOHLWSTB-UHFFFAOYSA-O
MW443.57 g/mol
LogP3.47
Rot. Bonds7

About ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate

ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate (PubChem CID 135052313) has the molecular formula C22H23N2O4S2+ and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
PubChem CID135052313
Molecular FormulaC22H23N2O4S2+
Molecular Weight443.57 g/mol
Exact Mass443.11
IUPAC Nameethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(=C(NS(=O)(=O)c1ccc(C)cc1)SC)[n+]1ccc2ccccc2c1
InChIInChI=1S/C22H22N2O4S2/c1-4-28-22(25)20(24-14-13-17-7-5-6-8-18(17)15-24)21(29-3)23-30(26,27)19-11-9-16(2)10-12-19/h5-15H,4H2,1-3H3/p+1
InChIKeyDWLNIVPOHLWSTB-UHFFFAOYSA-O
XLogP3.47
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028
ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
CID 101155557
ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
(4-methylphenyl)sulfonylurea;urea
CID 160676948
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
[(4-methylphenyl)sulfonylamino] naphthalene-1-carboxylate
CID 174784380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate (CID 135052313) is ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate is CCOC(=O)C(=C(NS(=O)(=O)c1ccc(C)cc1)SC)[n+]1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
The InChIKey is DWLNIVPOHLWSTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O4S2/c1-4-28-22(25)20(24-14-13-17-7-5-6-8-18(17)15-24)21(29-3)23-30(26,27)19-11-9-16(2)10-12-19/h5-15H,4H2,1-3H3/p+1.
What are the key properties of ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate has a molecular weight of 443.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 135052313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).