4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid

C57H91NO11S — CID 102588382

IUPAC4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(OCCCCCCCCCCCCOC(=O)C(=C)C)c1OCCCCCCCCCCCC
InChIInChI=1S/C57H91NO11S/c1-6-7-8-9-10-11-16-23-28-33-42-67-54-52(65-40-31-26-21-17-12-14-19-24-29-34-43-68-56(60)47(2)3)45-49(55(59)58-50-36-38-51(39-37-50)70(62,63)64)46-53(54)66-41-32-27-22-18-13-15-20-25-30-35-44-69-57(61)48(4)5/h36-39,45-46H,2,4,6-35,40-44H2,1,3,5H3,(H,58,59)(H,62,63,64)
InChIKeyNOVCVRLJXPKANK-UHFFFAOYSA-N
MW998.42 g/mol
LogP15.28
Rot. Bonds45

About 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid

4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid (PubChem CID 102588382) has the molecular formula C57H91NO11S and a molecular weight of 998.42 g/mol. Its IUPAC name is 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid
PubChem CID102588382
Molecular FormulaC57H91NO11S
Molecular Weight998.42 g/mol
Exact Mass997.63
IUPAC Name4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(OCCCCCCCCCCCCOC(=O)C(=C)C)c1OCCCCCCCCCCCC
InChIInChI=1S/C57H91NO11S/c1-6-7-8-9-10-11-16-23-28-33-42-67-54-52(65-40-31-26-21-17-12-14-19-24-29-34-43-68-56(60)47(2)3)45-49(55(59)58-50-36-38-51(39-37-50)70(62,63)64)46-53(54)66-41-32-27-22-18-13-15-20-25-30-35-44-69-57(61)48(4)5/h36-39,45-46H,2,4,6-35,40-44H2,1,3,5H3,(H,58,59)(H,62,63,64)
InChIKeyNOVCVRLJXPKANK-UHFFFAOYSA-N
XLogP15.28
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.42
LogP ≤ 515.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid with MolForge

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Related Compounds

2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 102245213
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
3,5-dichloro-4-pentoxy-N-(4-sulfamoylphenyl)benzamide
CID 18848400
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
CID 101482613
3,5-dichloro-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 18848899
3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide
CID 132606320
3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 4959480
N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410
4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602

Frequently Asked Questions

What is the IUPAC name of 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid (CID 102588382) is 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid is C=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(OCCCCCCCCCCCCOC(=O)C(=C)C)c1OCCCCCCCCCCCC.
What is the InChIKey of 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid?
The InChIKey is NOVCVRLJXPKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H91NO11S/c1-6-7-8-9-10-11-16-23-28-33-42-67-54-52(65-40-31-26-21-17-12-14-19-24-29-34-43-68-56(60)47(2)3)45-49(55(59)58-50-36-38-51(39-37-50)70(62,63)64)46-53(54)66-41-32-27-22-18-13-15-20-25-30-35-44-69-57(61)48(4)5/h36-39,45-46H,2,4,6-35,40-44H2,1,3,5H3,(H,58,59)(H,62,63,64).
What are the key properties of 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid?
4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid has a molecular weight of 998.42 g/mol, XLogP of 15.28, 45 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 102588382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).