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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Related Compounds

5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
CID 157478977
5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid
CID 158211422
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
CID 175768477
CID 175768477
5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
CID 18343804
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286

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).