(E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid

C18H18N2O5S — CID 6366804

IUPAC(E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O5S/c1-13(21)20-15-6-10-17(11-7-15)26(24,25)16-8-4-14(5-9-16)19-12-2-3-18(22)23/h2-11,19H,12H2,1H3,(H,20,21)(H,22,23)/b3-2+
InChIKeyKRUXAZYPUOJRKU-NSCUHMNNSA-N
MW374.42 g/mol
LogP2.53
Rot. Bonds7

About (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid

(E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid (PubChem CID 6366804) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid
PubChem CID6366804
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O5S/c1-13(21)20-15-6-10-17(11-7-15)26(24,25)16-8-4-14(5-9-16)19-12-2-3-18(22)23/h2-11,19H,12H2,1H3,(H,20,21)(H,22,23)/b3-2+
InChIKeyKRUXAZYPUOJRKU-NSCUHMNNSA-N
XLogP2.53
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid (CID 6366804) is (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid is CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid?
The InChIKey is KRUXAZYPUOJRKU-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-13(21)20-15-6-10-17(11-7-15)26(24,25)16-8-4-14(5-9-16)19-12-2-3-18(22)23/h2-11,19H,12H2,1H3,(H,20,21)(H,22,23)/b3-2+.
What are the key properties of (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid?
(E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-acetamidophenyl)sulfonylanilino]but-2-enoic acid is sourced from PubChem (CID 6366804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).