[carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate

C15H16N4O5S — CID 173023775

IUPAC[carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate
SMILES[H]/N=C(\N)N(N=Cc1cccc(O)c1O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16N4O5S/c1-10-5-7-12(8-6-10)25(22,23)24-19(15(16)17)18-9-11-3-2-4-13(20)14(11)21/h2-9,20-21H,1H3,(H3,16,17)
InChIKeyZCHNIHJPDMCNSW-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.26
Rot. Bonds5

About [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate

[carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate (PubChem CID 173023775) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate
PubChem CID173023775
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name[carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate
SMILES[H]/N=C(\N)N(N=Cc1cccc(O)c1O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16N4O5S/c1-10-5-7-12(8-6-10)25(22,23)24-19(15(16)17)18-9-11-3-2-4-13(20)14(11)21/h2-9,20-21H,1H3,(H3,16,17)
InChIKeyZCHNIHJPDMCNSW-UHFFFAOYSA-N
XLogP1.26
TPSA149.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
The IUPAC name of [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate (CID 173023775) is [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate is [H]/N=C(\N)N(N=Cc1cccc(O)c1O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
The InChIKey is ZCHNIHJPDMCNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c1-10-5-7-12(8-6-10)25(22,23)24-19(15(16)17)18-9-11-3-2-4-13(20)14(11)21/h2-9,20-21H,1H3,(H3,16,17).
What are the key properties of [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
[carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate has a molecular weight of 364.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 173023775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).