sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid

C15H14N4NaO7S2+ — CID 54605533

IUPACsodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
SMILESO=C(N/N=C\c1ccccc1S(=O)(=O)O)N/N=C/c1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C15H14N4O7S2.Na/c20-15(18-16-9-11-5-1-3-7-13(11)27(21,22)23)19-17-10-12-6-2-4-8-14(12)28(24,25)26;/h1-10H,(H2,18,19,20)(H,21,22,23)(H,24,25,26);/q;+1/b16-9-,17-10+;
InChIKeyGQHXRESWNMWYNV-CCLJVFRUSA-N
MW449.42 g/mol
LogP-2.15
Rot. Bonds6

About sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid

sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 54605533) has the molecular formula C15H14N4NaO7S2+ and a molecular weight of 449.42 g/mol. Its IUPAC name is sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
PubChem CID54605533
Molecular FormulaC15H14N4NaO7S2+
Molecular Weight449.42 g/mol
Exact Mass449.02
IUPAC Namesodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
SMILESO=C(N/N=C\c1ccccc1S(=O)(=O)O)N/N=C/c1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C15H14N4O7S2.Na/c20-15(18-16-9-11-5-1-3-7-13(11)27(21,22)23)19-17-10-12-6-2-4-8-14(12)28(24,25)26;/h1-10H,(H2,18,19,20)(H,21,22,23)(H,24,25,26);/q;+1/b16-9-,17-10+;
InChIKeyGQHXRESWNMWYNV-CCLJVFRUSA-N
XLogP-2.15
TPSA174.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(acetylhydrazinylidene)methyl]benzenesulfonic acid
CID 6113992
2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 102349331
3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid
CID 88896863
2-[[[4-(dimethylamino)phenyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 163698538
sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 135422086
2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid
CID 173023985
2-ethenylbenzenesulfonic acid
CID 161490655
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
CID 5332460
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide
CID 4605213

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid (CID 54605533) is sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid is O=C(N/N=C\c1ccccc1S(=O)(=O)O)N/N=C/c1ccccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is GQHXRESWNMWYNV-CCLJVFRUSA-N. The full InChI is InChI=1S/C15H14N4O7S2.Na/c20-15(18-16-9-11-5-1-3-7-13(11)27(21,22)23)19-17-10-12-6-2-4-8-14(12)28(24,25)26;/h1-10H,(H2,18,19,20)(H,21,22,23)(H,24,25,26);/q;+1/b16-9-,17-10+;.
What are the key properties of sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 449.42 g/mol, XLogP of -2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 54605533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).