5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid

C16H20N2O6S2 — CID 21028163

IUPAC5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESCNc1ccc(/C=C/c2ccc(NC)cc2S(=O)(=O)O)c(S(O)(O)O)c1
InChIInChI=1S/C16H20N2O6S2/c1-17-13-7-5-11(15(9-13)25(19,20)21)3-4-12-6-8-14(18-2)10-16(12)26(22,23)24/h3-10,17-21H,1-2H3,(H,22,23,24)/b4-3+
InChIKeyHGWLGPFLGVFMCN-ONEGZZNKSA-N
MW400.48 g/mol
LogP3.77
Rot. Bonds6

About 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid

5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 21028163) has the molecular formula C16H20N2O6S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
PubChem CID21028163
Molecular FormulaC16H20N2O6S2
Molecular Weight400.48 g/mol
Exact Mass400.08
IUPAC Name5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESCNc1ccc(/C=C/c2ccc(NC)cc2S(=O)(=O)O)c(S(O)(O)O)c1
InChIInChI=1S/C16H20N2O6S2/c1-17-13-7-5-11(15(9-13)25(19,20)21)3-4-12-6-8-14(18-2)10-16(12)26(22,23)24/h3-10,17-21H,1-2H3,(H,22,23,24)/b4-3+
InChIKeyHGWLGPFLGVFMCN-ONEGZZNKSA-N
XLogP3.77
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 21028163) is 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid is CNc1ccc(/C=C/c2ccc(NC)cc2S(=O)(=O)O)c(S(O)(O)O)c1.
What is the InChIKey of 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is HGWLGPFLGVFMCN-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20N2O6S2/c1-17-13-7-5-11(15(9-13)25(19,20)21)3-4-12-6-8-14(18-2)10-16(12)26(22,23)24/h3-10,17-21H,1-2H3,(H,22,23,24)/b4-3+.
What are the key properties of 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid?
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 400.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 21028163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).