ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide

C31H38N2O6S — CID 143388532

IUPACethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide
SMILESC=C/C=C(\C=C)C=O.CC.CC.CNc1cc(S(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3)c2)ccc1O
InChIInChI=1S/C20H18N2O5S.C7H8O.2C2H6/c1-21-16-11-14(7-9-18(16)23)28(26,27)15-8-10-19(24)17(12-15)22-20(25)13-5-3-2-4-6-13;1-3-5-7(4-2)6-8;2*1-2/h2-12,21,23-24H,1H3,(H,22,25);3-6H,1-2H2;2*1-2H3/b;7-5+;;
InChIKeyDBMKDFYDBLDFPD-XITNYKJJSA-N
MW566.72 g/mol
LogP6.76
Rot. Bonds8

About ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide

ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide (PubChem CID 143388532) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Nameethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide
PubChem CID143388532
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Nameethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide
SMILESC=C/C=C(\C=C)C=O.CC.CC.CNc1cc(S(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3)c2)ccc1O
InChIInChI=1S/C20H18N2O5S.C7H8O.2C2H6/c1-21-16-11-14(7-9-18(16)23)28(26,27)15-8-10-19(24)17(12-15)22-20(25)13-5-3-2-4-6-13;1-3-5-7(4-2)6-8;2*1-2/h2-12,21,23-24H,1H3,(H,22,25);3-6H,1-2H2;2*1-2H3/b;7-5+;;
InChIKeyDBMKDFYDBLDFPD-XITNYKJJSA-N
XLogP6.76
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 59812368
N-[2-(methylamino)phenyl]benzamide
CID 101444547
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide
CID 36925968
N-(2-chloro-5-methylsulfonylphenyl)benzamide
CID 8913636
N-(2-methoxy-5-sulfamoylphenyl)benzamide
CID 2985802
N-(4-amino-2,5-dihydroxyphenyl)benzamide
CID 21114775
3-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618429
4-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618431
3-(3-benzamido-4-hydroxyphenyl)propanoic acid
CID 58017754
N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(methoxymethyl)benzamide
CID 31618597
N-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 174747297
N-[5-bromo-2-(methylamino)phenyl]benzamide
CID 175288167

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide?
The IUPAC name of ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide (CID 143388532) is ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide.
What is the SMILES notation for ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide?
The canonical SMILES for ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide is C=C/C=C(\C=C)C=O.CC.CC.CNc1cc(S(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3)c2)ccc1O.
What is the InChIKey of ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide?
The InChIKey is DBMKDFYDBLDFPD-XITNYKJJSA-N. The full InChI is InChI=1S/C20H18N2O5S.C7H8O.2C2H6/c1-21-16-11-14(7-9-18(16)23)28(26,27)15-8-10-19(24)17(12-15)22-20(25)13-5-3-2-4-6-13;1-3-5-7(4-2)6-8;2*1-2/h2-12,21,23-24H,1H3,(H,22,25);3-6H,1-2H2;2*1-2H3/b;7-5+;;.
What are the key properties of ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide?
ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide has a molecular weight of 566.72 g/mol, XLogP of 6.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide is sourced from PubChem (CID 143388532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).