disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate

C17H21NNa2O6S2 — CID 173338004

IUPACdisodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate
SMILESC=CC(=O)NCCSC.C=CC(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C8H8O3S.C6H11NOS.C3H4O2.2Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3-6(8)7-4-5-9-2;1-2-3(4)5;;/h1-7H,(H,9,10,11);3H,1,4-5H2,2H3,(H,7,8);2H,1H2,(H,4,5);;/q;;;2*+1/p-2
InChIKeyXHTBESARDNDUEP-UHFFFAOYSA-L
MW445.47 g/mol
LogP-5.22
Rot. Bonds7

About disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate

disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate (PubChem CID 173338004) has the molecular formula C17H21NNa2O6S2 and a molecular weight of 445.47 g/mol. Its IUPAC name is disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate.

Molecular Properties

Compound Namedisodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate
PubChem CID173338004
Molecular FormulaC17H21NNa2O6S2
Molecular Weight445.47 g/mol
Exact Mass445.06
IUPAC Namedisodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate
SMILESC=CC(=O)NCCSC.C=CC(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C8H8O3S.C6H11NOS.C3H4O2.2Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3-6(8)7-4-5-9-2;1-2-3(4)5;;/h1-7H,(H,9,10,11);3H,1,4-5H2,2H3,(H,7,8);2H,1H2,(H,4,5);;/q;;;2*+1/p-2
InChIKeyXHTBESARDNDUEP-UHFFFAOYSA-L
XLogP-5.22
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 5-5.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;but-3-enoate;2-phenylethenesulfonate
CID 173243903
sodium;ethenyl acetate;2-phenylethenesulfonate
CID 159801460
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 173393289
N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43060632
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
lithium;prop-2-enoate;styrene
CID 163806706
2-(prop-2-enoylamino)ethyl 3-phenylprop-2-enoate
CID 172634996
bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate
CID 87998087

Frequently Asked Questions

What is the IUPAC name of disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate?
The IUPAC name of disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate (CID 173338004) is disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate.
What is the SMILES notation for disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate?
The canonical SMILES for disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate is C=CC(=O)NCCSC.C=CC(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate?
The InChIKey is XHTBESARDNDUEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O3S.C6H11NOS.C3H4O2.2Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3-6(8)7-4-5-9-2;1-2-3(4)5;;/h1-7H,(H,9,10,11);3H,1,4-5H2,2H3,(H,7,8);2H,1H2,(H,4,5);;/q;;;2*+1/p-2.
What are the key properties of disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate?
disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate has a molecular weight of 445.47 g/mol, XLogP of -5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate is sourced from PubChem (CID 173338004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).