5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid

C17H20N2O3S — CID 18716024

IUPAC5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
SMILESCNc1ccc(/C=C/c2ccc(NC)cc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C17H20N2O3S/c1-12-10-15(18-2)8-6-13(12)4-5-14-7-9-16(19-3)11-17(14)23(20,21)22/h4-11,18-19H,1-3H3,(H,20,21,22)/b5-4+
InChIKeyCLCPLRWCUKITAQ-SNAWJCMRSA-N
MW332.43 g/mol
LogP3.50
Rot. Bonds5

About 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid

5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 18716024) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
PubChem CID18716024
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
SMILESCNc1ccc(/C=C/c2ccc(NC)cc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C17H20N2O3S/c1-12-10-15(18-2)8-6-13(12)4-5-14-7-9-16(19-3)11-17(14)23(20,21)22/h4-11,18-19H,1-3H3,(H,20,21,22)/b5-4+
InChIKeyCLCPLRWCUKITAQ-SNAWJCMRSA-N
XLogP3.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid (CID 18716024) is 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid is CNc1ccc(/C=C/c2ccc(NC)cc2S(=O)(=O)O)c(C)c1.
What is the InChIKey of 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is CLCPLRWCUKITAQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-10-15(18-2)8-6-13(12)4-5-14-7-9-16(19-3)11-17(14)23(20,21)22/h4-11,18-19H,1-3H3,(H,20,21,22)/b5-4+.
What are the key properties of 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid?
5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 332.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 18716024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).