lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide

C21H22LiN5O6S2 — CID 22886079

IUPAClithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide
SMILES[C-]#[N+]CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)C=C)cc2SOO[O-])c(NC(C)=O)c1.[Li+]
InChIInChI=1S/C21H23N5O6S2.Li/c1-5-26(12-11-22-4)16-7-9-18(20(13-16)23-15(3)27)24-25-19-10-8-17(34(29,30)6-2)14-21(19)33-32-31-28;/h6-10,13-14,28H,2,5,11-12H2,1,3H3,(H,23,27);/q;+1/p-1/b25-24+;
InChIKeyJDEQFDBSXSZQFV-QREUMGABSA-M
MW511.51 g/mol
LogP0.96
Rot. Bonds12

About lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide

lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide (PubChem CID 22886079) has the molecular formula C21H22LiN5O6S2 and a molecular weight of 511.51 g/mol. Its IUPAC name is lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide.

Molecular Properties

Compound Namelithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide
PubChem CID22886079
Molecular FormulaC21H22LiN5O6S2
Molecular Weight511.51 g/mol
Exact Mass511.12
IUPAC Namelithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide
SMILES[C-]#[N+]CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)C=C)cc2SOO[O-])c(NC(C)=O)c1.[Li+]
InChIInChI=1S/C21H23N5O6S2.Li/c1-5-26(12-11-22-4)16-7-9-18(20(13-16)23-15(3)27)24-25-19-10-8-17(34(29,30)6-2)14-21(19)33-32-31-28;/h6-10,13-14,28H,2,5,11-12H2,1,3H3,(H,23,27);/q;+1/p-1/b25-24+;
InChIKeyJDEQFDBSXSZQFV-QREUMGABSA-M
XLogP0.96
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide?
The IUPAC name of lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide (CID 22886079) is lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide.
What is the SMILES notation for lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide?
The canonical SMILES for lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide is [C-]#[N+]CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)C=C)cc2SOO[O-])c(NC(C)=O)c1.[Li+].
What is the InChIKey of lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide?
The InChIKey is JDEQFDBSXSZQFV-QREUMGABSA-M. The full InChI is InChI=1S/C21H23N5O6S2.Li/c1-5-26(12-11-22-4)16-7-9-18(20(13-16)23-15(3)27)24-25-19-10-8-17(34(29,30)6-2)14-21(19)33-32-31-28;/h6-10,13-14,28H,2,5,11-12H2,1,3H3,(H,23,27);/q;+1/p-1/b25-24+;.
What are the key properties of lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide?
lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide has a molecular weight of 511.51 g/mol, XLogP of 0.96, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide is sourced from PubChem (CID 22886079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).