methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate

C25H24ClNO5S — CID 68863664

IUPACmethyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2C=Cc2ccc(Cl)cc2)c(C(=O)OC)c1OC
InChIInChI=1S/C25H24ClNO5S/c1-4-18-13-16-21(23(24(18)31-2)25(28)32-3)27-33(29,30)22-8-6-5-7-19(22)12-9-17-10-14-20(26)15-11-17/h5-16,27H,4H2,1-3H3
InChIKeyAZSFWASKJQXPAQ-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.67
Rot. Bonds8

About methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate

methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate (PubChem CID 68863664) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
PubChem CID68863664
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Namemethyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2C=Cc2ccc(Cl)cc2)c(C(=O)OC)c1OC
InChIInChI=1S/C25H24ClNO5S/c1-4-18-13-16-21(23(24(18)31-2)25(28)32-3)27-33(29,30)22-8-6-5-7-19(22)12-9-17-10-14-20(26)15-11-17/h5-16,27H,4H2,1-3H3
InChIKeyAZSFWASKJQXPAQ-UHFFFAOYSA-N
XLogP5.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The IUPAC name of methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate (CID 68863664) is methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate.
What is the SMILES notation for methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The canonical SMILES for methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate is CCc1ccc(NS(=O)(=O)c2ccccc2C=Cc2ccc(Cl)cc2)c(C(=O)OC)c1OC.
What is the InChIKey of methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The InChIKey is AZSFWASKJQXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c1-4-18-13-16-21(23(24(18)31-2)25(28)32-3)27-33(29,30)22-8-6-5-7-19(22)12-9-17-10-14-20(26)15-11-17/h5-16,27H,4H2,1-3H3.
What are the key properties of methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate has a molecular weight of 485.99 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate is sourced from PubChem (CID 68863664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).