2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate

C27H28N2O6S — CID 172639895

IUPAC2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(N(C)CCOS(=O)(=O)c3ccc(C)cc3)cc2)c(O)c1
InChIInChI=1S/C27H28N2O6S/c1-19-4-12-24(13-5-19)36(33,34)35-17-16-29(3)23-10-6-21(7-11-23)8-15-26(31)25-14-9-22(18-27(25)32)28-20(2)30/h4-15,18,32H,16-17H2,1-3H3,(H,28,30)/b15-8+
InChIKeyPPKVQSJQEQKUDR-OVCLIPMQSA-N
MW508.60 g/mol
LogP4.40
Rot. Bonds10

About 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate

2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 172639895) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate
PubChem CID172639895
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(N(C)CCOS(=O)(=O)c3ccc(C)cc3)cc2)c(O)c1
InChIInChI=1S/C27H28N2O6S/c1-19-4-12-24(13-5-19)36(33,34)35-17-16-29(3)23-10-6-21(7-11-23)8-15-26(31)25-14-9-22(18-27(25)32)28-20(2)30/h4-15,18,32H,16-17H2,1-3H3,(H,28,30)/b15-8+
InChIKeyPPKVQSJQEQKUDR-OVCLIPMQSA-N
XLogP4.40
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate (CID 172639895) is 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate is CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(N(C)CCOS(=O)(=O)c3ccc(C)cc3)cc2)c(O)c1.
What is the InChIKey of 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is PPKVQSJQEQKUDR-OVCLIPMQSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-19-4-12-24(13-5-19)36(33,34)35-17-16-29(3)23-10-6-21(7-11-23)8-15-26(31)25-14-9-22(18-27(25)32)28-20(2)30/h4-15,18,32H,16-17H2,1-3H3,(H,28,30)/b15-8+.
What are the key properties of 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate?
2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate has a molecular weight of 508.60 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 172639895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).