5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid

C21H18N2O4S — CID 19734786

IUPAC5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c22-18-11-10-16(20(14-18)28(25,26)27)9-6-15-7-12-19(13-8-15)23-21(24)17-4-2-1-3-5-17/h1-14H,22H2,(H,23,24)(H,25,26,27)/b9-6+
InChIKeyKFLJETSLQSFZNF-RMKNXTFCSA-N
MW394.45 g/mol
LogP3.94
Rot. Bonds5

About 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid

5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid (PubChem CID 19734786) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
PubChem CID19734786
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c22-18-11-10-16(20(14-18)28(25,26)27)9-6-15-7-12-19(13-8-15)23-21(24)17-4-2-1-3-5-17/h1-14H,22H2,(H,23,24)(H,25,26,27)/b9-6+
InChIKeyKFLJETSLQSFZNF-RMKNXTFCSA-N
XLogP3.94
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
5-amino-2-[(E)-2-(4-amino-2-sulfanylphenyl)ethenyl]benzenesulfonic acid;(E)-N-[4-[(E)-3-(4-aminoanilino)-3-oxoprop-1-enyl]phenyl]-3-phenylprop-2-enamide;4-nitrosoaniline;(E)-3-phenyl-N-[4-[(E)-prop-1-enyl]phenyl]prop-2-enamide
CID 143742683
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
N-(4-aminophenyl)benzamide;ethane;ethene
CID 144544387

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid (CID 19734786) is 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid is Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is KFLJETSLQSFZNF-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H18N2O4S/c22-18-11-10-16(20(14-18)28(25,26)27)9-6-15-7-12-19(13-8-15)23-21(24)17-4-2-1-3-5-17/h1-14H,22H2,(H,23,24)(H,25,26,27)/b9-6+.
What are the key properties of 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid?
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 394.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 19734786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).