6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

C24H22ClNO5S — CID 68975214

IUPAC6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2/C=C/c2ccc(Cl)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C24H22ClNO5S/c1-3-17-12-15-20(22(24(27)28)23(17)31-2)26-32(29,30)21-7-5-4-6-18(21)11-8-16-9-13-19(25)14-10-16/h4-15,26H,3H2,1-2H3,(H,27,28)/b11-8+
InChIKeyZERSUMAUKCTRGK-DHZHZOJOSA-N
MW471.96 g/mol
LogP5.58
Rot. Bonds8

About 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (PubChem CID 68975214) has the molecular formula C24H22ClNO5S and a molecular weight of 471.96 g/mol. Its IUPAC name is 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
PubChem CID68975214
Molecular FormulaC24H22ClNO5S
Molecular Weight471.96 g/mol
Exact Mass471.09
IUPAC Name6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2/C=C/c2ccc(Cl)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C24H22ClNO5S/c1-3-17-12-15-20(22(24(27)28)23(17)31-2)26-32(29,30)21-7-5-4-6-18(21)11-8-16-9-13-19(25)14-10-16/h4-15,26H,3H2,1-2H3,(H,27,28)/b11-8+
InChIKeyZERSUMAUKCTRGK-DHZHZOJOSA-N
XLogP5.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The IUPAC name of 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (CID 68975214) is 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.
What is the SMILES notation for 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The canonical SMILES for 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is CCc1ccc(NS(=O)(=O)c2ccccc2/C=C/c2ccc(Cl)cc2)c(C(=O)O)c1OC.
What is the InChIKey of 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The InChIKey is ZERSUMAUKCTRGK-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H22ClNO5S/c1-3-17-12-15-20(22(24(27)28)23(17)31-2)26-32(29,30)21-7-5-4-6-18(21)11-8-16-9-13-19(25)14-10-16/h4-15,26H,3H2,1-2H3,(H,27,28)/b11-8+.
What are the key properties of 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid has a molecular weight of 471.96 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is sourced from PubChem (CID 68975214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).