[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid

C35H34N2O6S — CID 88866810

IUPAC[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C35H34N2O6S/c1-35(2,3)28-16-12-24(13-17-28)30(20-23-8-10-26(11-9-23)33(38)36-22-44(40,41)42)34(39)37-29-18-14-25(15-19-29)32-21-27-6-4-5-7-31(27)43-32/h4-19,21,30H,20,22H2,1-3H3,(H,36,38)(H,37,39)(H,40,41,42)
InChIKeyZPWXJFWIEPABEE-UHFFFAOYSA-N
MW610.73 g/mol
LogP6.94
Rot. Bonds9

About [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid

[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid (PubChem CID 88866810) has the molecular formula C35H34N2O6S and a molecular weight of 610.73 g/mol. Its IUPAC name is [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
PubChem CID88866810
Molecular FormulaC35H34N2O6S
Molecular Weight610.73 g/mol
Exact Mass610.21
IUPAC Name[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C35H34N2O6S/c1-35(2,3)28-16-12-24(13-17-28)30(20-23-8-10-26(11-9-23)33(38)36-22-44(40,41)42)34(39)37-29-18-14-25(15-19-29)32-21-27-6-4-5-7-31(27)43-32/h4-19,21,30H,20,22H2,1-3H3,(H,36,38)(H,37,39)(H,40,41,42)
InChIKeyZPWXJFWIEPABEE-UHFFFAOYSA-N
XLogP6.94
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866790
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid
CID 88867447
4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid
CID 67766199
4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 153074511
2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147580532
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 163584268
N-[4-(1-benzofuran-2-yl)phenyl]-2-(4-cyclohexylphenyl)-3-phenylpropanamide
CID 141212176
2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866888
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224122
4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide
CID 122692033

Frequently Asked Questions

What is the IUPAC name of [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid?
The IUPAC name of [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid (CID 88866810) is [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid.
What is the SMILES notation for [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid?
The canonical SMILES for [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid?
The InChIKey is ZPWXJFWIEPABEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O6S/c1-35(2,3)28-16-12-24(13-17-28)30(20-23-8-10-26(11-9-23)33(38)36-22-44(40,41)42)34(39)37-29-18-14-25(15-19-29)32-21-27-6-4-5-7-31(27)43-32/h4-19,21,30H,20,22H2,1-3H3,(H,36,38)(H,37,39)(H,40,41,42).
What are the key properties of [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid?
[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid has a molecular weight of 610.73 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid is sourced from PubChem (CID 88866810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).