2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C28H31IN2O5S — CID 88866804

IUPAC2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C28H31IN2O5S/c1-28(2,3)22-13-11-20(12-14-22)25(27(33)31-24-6-4-5-23(29)18-24)17-19-7-9-21(10-8-19)26(32)30-15-16-37(34,35)36/h4-14,18,25H,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,34,35,36)
InChIKeyFLFJVYSVRYQFJB-UHFFFAOYSA-N
MW634.54 g/mol
LogP5.17
Rot. Bonds9

About 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866804) has the molecular formula C28H31IN2O5S and a molecular weight of 634.54 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866804
Molecular FormulaC28H31IN2O5S
Molecular Weight634.54 g/mol
Exact Mass634.10
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C28H31IN2O5S/c1-28(2,3)22-13-11-20(12-14-22)25(27(33)31-24-6-4-5-23(29)18-24)17-19-7-9-21(10-8-19)26(32)30-15-16-37(34,35)36/h4-14,18,25H,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,34,35,36)
InChIKeyFLFJVYSVRYQFJB-UHFFFAOYSA-N
XLogP5.17
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.54
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
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-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 88866806
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
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867300
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867446
2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866942
2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867364
2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid
CID 88866767
2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 88866820

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866804) is 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cccc(I)c2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is FLFJVYSVRYQFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31IN2O5S/c1-28(2,3)22-13-11-20(12-14-22)25(27(33)31-24-6-4-5-23(29)18-24)17-19-7-9-21(10-8-19)26(32)30-15-16-37(34,35)36/h4-14,18,25H,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,34,35,36).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 634.54 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).