bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate

C29H28N2O8S — CID 89301799

IUPACbis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1)(Cc1cccnc1)C(=O)OCC=C
InChIInChI=1S/C29H28N2O8S/c1-3-16-38-27(34)29(28(35)39-17-4-2,18-21-6-5-15-30-20-21)19-26(33)22-7-9-23(10-8-22)31-40(36,37)25-13-11-24(32)12-14-25/h3-15,20,31-32H,1-2,16-19H2
InChIKeyXAJCMYRWQARQJL-UHFFFAOYSA-N
MW564.62 g/mol
LogP3.85
Rot. Bonds14

About bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate

bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate (PubChem CID 89301799) has the molecular formula C29H28N2O8S and a molecular weight of 564.62 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate
PubChem CID89301799
Molecular FormulaC29H28N2O8S
Molecular Weight564.62 g/mol
Exact Mass564.16
IUPAC Namebis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1)(Cc1cccnc1)C(=O)OCC=C
InChIInChI=1S/C29H28N2O8S/c1-3-16-38-27(34)29(28(35)39-17-4-2,18-21-6-5-15-30-20-21)19-26(33)22-7-9-23(10-8-22)31-40(36,37)25-13-11-24(32)12-14-25/h3-15,20,31-32H,1-2,16-19H2
InChIKeyXAJCMYRWQARQJL-UHFFFAOYSA-N
XLogP3.85
TPSA148.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 91366756
4-(3-methylbutanoyl)-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfonamide
CID 158304763
4-[[[4-(4-hydroxyphenyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70661029
2-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]acetic acid
CID 43714781
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
4-acetyl-N-pyridin-3-ylbenzenesulfonamide
CID 22750329
S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate
CID 11712388
4-heptanoyl-N-(4-hydroxyphenyl)benzenesulfonamide
CID 19594335
4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013413
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 24980410
prop-2-enyl 3-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682612
N-propan-2-yl-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109058145

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate (CID 89301799) is bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate is C=CCOC(=O)C(CC(=O)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1)(Cc1cccnc1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate?
The InChIKey is XAJCMYRWQARQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O8S/c1-3-16-38-27(34)29(28(35)39-17-4-2,18-21-6-5-15-30-20-21)19-26(33)22-7-9-23(10-8-22)31-40(36,37)25-13-11-24(32)12-14-25/h3-15,20,31-32H,1-2,16-19H2.
What are the key properties of bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate?
bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate has a molecular weight of 564.62 g/mol, XLogP of 3.85, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate is sourced from PubChem (CID 89301799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).