4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid

C27H30N2O5S — CID 68691450

IUPAC4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid
SMILESCCCC(Nc1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H30N2O5S/c1-3-6-26(35(33,34)24-17-15-23(16-18-24)28-19(2)30)29-25-8-5-4-7-21(25)12-9-20-10-13-22(14-11-20)27(31)32/h4-5,7-8,10-11,13-18,26,29H,3,6,9,12H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyIWBAWYPWOLZUCJ-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.14
Rot. Bonds11

About 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid (PubChem CID 68691450) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid
PubChem CID68691450
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid
SMILESCCCC(Nc1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H30N2O5S/c1-3-6-26(35(33,34)24-17-15-23(16-18-24)28-19(2)30)29-25-8-5-4-7-21(25)12-9-20-10-13-22(14-11-20)27(31)32/h4-5,7-8,10-11,13-18,26,29H,3,6,9,12H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyIWBAWYPWOLZUCJ-UHFFFAOYSA-N
XLogP5.14
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688852
4-acetamidobenzoic acid;butanoic acid
CID 159836092
N-[4-[2-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]acetamide
CID 133287951
2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 160944784
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
2-(4-acetamidophenyl)-N-[(1R)-1-phenylbutyl]acetamide
CID 27856977
2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
N-[4-[(4-propylphenyl)methylsulfamoyl]phenyl]acetamide
CID 110780438

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid (CID 68691450) is 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid is CCCC(Nc1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid?
The InChIKey is IWBAWYPWOLZUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-3-6-26(35(33,34)24-17-15-23(16-18-24)28-19(2)30)29-25-8-5-4-7-21(25)12-9-20-10-13-22(14-11-20)27(31)32/h4-5,7-8,10-11,13-18,26,29H,3,6,9,12H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid has a molecular weight of 494.61 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68691450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).