[2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate

C20H22N6O6S2 — CID 54356003

IUPAC[2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)ONCCc2cnc[nH]2)cc1
InChIInChI=1S/C20H22N6O6S2/c1-29-32-33-18-10-13(19(27)26-20(21)22)2-7-17(18)30-15-3-5-16(6-4-15)34(28)31-25-9-8-14-11-23-12-24-14/h2-7,10-12,25H,8-9H2,1H3,(H,23,24)(H4,21,22,26,27)
InChIKeyUJDJEQHHANUTJJ-UHFFFAOYSA-N
MW506.57 g/mol
LogP1.99
Rot. Bonds12

About [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate

[2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate (PubChem CID 54356003) has the molecular formula C20H22N6O6S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate.

Molecular Properties

Compound Name[2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate
PubChem CID54356003
Molecular FormulaC20H22N6O6S2
Molecular Weight506.57 g/mol
Exact Mass506.10
IUPAC Name[2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)ONCCc2cnc[nH]2)cc1
InChIInChI=1S/C20H22N6O6S2/c1-29-32-33-18-10-13(19(27)26-20(21)22)2-7-17(18)30-15-3-5-16(6-4-15)34(28)31-25-9-8-14-11-23-12-24-14/h2-7,10-12,25H,8-9H2,1H3,(H,23,24)(H4,21,22,26,27)
InChIKeyUJDJEQHHANUTJJ-UHFFFAOYSA-N
XLogP1.99
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
The IUPAC name of [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate (CID 54356003) is [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate.
What is the SMILES notation for [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
The canonical SMILES for [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate is COOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)ONCCc2cnc[nH]2)cc1.
What is the InChIKey of [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
The InChIKey is UJDJEQHHANUTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S2/c1-29-32-33-18-10-13(19(27)26-20(21)22)2-7-17(18)30-15-3-5-16(6-4-15)34(28)31-25-9-8-14-11-23-12-24-14/h2-7,10-12,25H,8-9H2,1H3,(H,23,24)(H4,21,22,26,27).
What are the key properties of [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
[2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate has a molecular weight of 506.57 g/mol, XLogP of 1.99, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-5-yl)ethylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate is sourced from PubChem (CID 54356003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).