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

C37H38N2O7S — CID 88867447

IUPAC2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid
SMILESCOc1cc(C(=O)NCCS(=O)(=O)O)ccc1CC(C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H38N2O7S/c1-37(2,3)29-15-11-24(12-16-29)31(21-27-9-10-28(23-33(27)45-4)35(40)38-19-20-47(42,43)44)36(41)39-30-17-13-25(14-18-30)34-22-26-7-5-6-8-32(26)46-34/h5-18,22-23,31H,19-21H2,1-4H3,(H,38,40)(H,39,41)(H,42,43,44)
InChIKeyMDLMIMRAYWIMLK-UHFFFAOYSA-N
MW654.79 g/mol
LogP6.99
Rot. Bonds11

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

2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid (PubChem CID 88867447) has the molecular formula C37H38N2O7S and a molecular weight of 654.79 g/mol. Its IUPAC name is 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid
PubChem CID88867447
Molecular FormulaC37H38N2O7S
Molecular Weight654.79 g/mol
Exact Mass654.24
IUPAC Name2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid
SMILESCOc1cc(C(=O)NCCS(=O)(=O)O)ccc1CC(C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H38N2O7S/c1-37(2,3)29-15-11-24(12-16-29)31(21-27-9-10-28(23-33(27)45-4)35(40)38-19-20-47(42,43)44)36(41)39-30-17-13-25(14-18-30)34-22-26-7-5-6-8-32(26)46-34/h5-18,22-23,31H,19-21H2,1-4H3,(H,38,40)(H,39,41)(H,42,43,44)
InChIKeyMDLMIMRAYWIMLK-UHFFFAOYSA-N
XLogP6.99
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
CID 88866810
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866790
2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 163584268
2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866888
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-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 88866806
2-[[4-[2-(4-tert-butylphenyl)-3-(3,4-dichloroanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 87420523
2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866804
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-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid (CID 88867447) is 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid is COc1cc(C(=O)NCCS(=O)(=O)O)ccc1CC(C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid?
The InChIKey is MDLMIMRAYWIMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7S/c1-37(2,3)29-15-11-24(12-16-29)31(21-27-9-10-28(23-33(27)45-4)35(40)38-19-20-47(42,43)44)36(41)39-30-17-13-25(14-18-30)34-22-26-7-5-6-8-32(26)46-34/h5-18,22-23,31H,19-21H2,1-4H3,(H,38,40)(H,39,41)(H,42,43,44).
What are the key properties of 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid?
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid has a molecular weight of 654.79 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).