4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid

C19H20N4O6S — CID 6883474

IUPAC4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H20N4O6S/c1-13(24)21-16-7-9-17(10-8-16)30(28,29)23(2)12-18(25)22-20-11-14-3-5-15(6-4-14)19(26)27/h3-11H,12H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b20-11+
InChIKeySEULMPQPOQRZOO-RGVLZGJSSA-N
MW432.46 g/mol
LogP1.11
Rot. Bonds8

About 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6883474) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6883474
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H20N4O6S/c1-13(24)21-16-7-9-17(10-8-16)30(28,29)23(2)12-18(25)22-20-11-14-3-5-15(6-4-14)19(26)27/h3-11H,12H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b20-11+
InChIKeySEULMPQPOQRZOO-RGVLZGJSSA-N
XLogP1.11
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 6883474) is 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is SEULMPQPOQRZOO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-13(24)21-16-7-9-17(10-8-16)30(28,29)23(2)12-18(25)22-20-11-14-3-5-15(6-4-14)19(26)27/h3-11H,12H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b20-11+.
What are the key properties of 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 432.46 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6883474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).