4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C26H29NO4S — CID 68688852

IUPAC4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H29NO4S/c1-4-26(2,3)22-15-17-23(18-16-22)32(30,31)27-24-8-6-5-7-20(24)12-9-19-10-13-21(14-11-19)25(28)29/h5-8,10-11,13-18,27H,4,9,12H2,1-3H3,(H,28,29)
InChIKeyDXIKYXSVDLZABZ-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.66
Rot. Bonds9

About 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68688852) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68688852
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H29NO4S/c1-4-26(2,3)22-15-17-23(18-16-22)32(30,31)27-24-8-6-5-7-20(24)12-9-19-10-13-21(14-11-19)25(28)29/h5-8,10-11,13-18,27H,4,9,12H2,1-3H3,(H,28,29)
InChIKeyDXIKYXSVDLZABZ-UHFFFAOYSA-N
XLogP5.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

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Related Compounds

3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161125110
3-[3-[2-[(4-ethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68688402
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
4-(2-methylbutan-2-yl)-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3305277
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
4-acetyl-N-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzenesulfonamide
CID 3449144
4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161124123
5-[(2-propylphenyl)sulfamoyl]furan-2-carboxylic acid
CID 43707205
4-[2-[2-[1-(4-acetamidophenyl)sulfonylbutylamino]phenyl]ethyl]benzoic acid
CID 68691450
3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 59180411

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 68688852) is 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is DXIKYXSVDLZABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-4-26(2,3)22-15-17-23(18-16-22)32(30,31)27-24-8-6-5-7-20(24)12-9-19-10-13-21(14-11-19)25(28)29/h5-8,10-11,13-18,27H,4,9,12H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 451.59 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).