4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C26H29NO4S — CID 87541673

IUPAC4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c(C)c1C
InChIInChI=1S/C26H29NO4S/c1-16-17(2)19(4)25(20(5)18(16)3)32(30,31)27-24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)26(28)29/h8-15,27H,6-7H2,1-5H3,(H,28,29)
InChIKeyHLFLCAGAKIDRQD-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.51
Rot. Bonds7

About 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 87541673) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID87541673
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c(C)c1C
InChIInChI=1S/C26H29NO4S/c1-16-17(2)19(4)25(20(5)18(16)3)32(30,31)27-24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)26(28)29/h8-15,27H,6-7H2,1-5H3,(H,28,29)
InChIKeyHLFLCAGAKIDRQD-UHFFFAOYSA-N
XLogP5.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689846
N-(4-chlorophenyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 4644491
2-methoxy-N-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]acetamide
CID 35541901
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenoxy]acetamide
CID 35545211
ethane;4-propylbenzoic acid
CID 91047964
4-[(4-ethoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 39845076
4-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 15944036
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
3-methyl-5-[(4-propylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 112826032
4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
CID 71671368

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 87541673) is 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c(C)c1C.
What is the InChIKey of 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is HLFLCAGAKIDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-16-17(2)19(4)25(20(5)18(16)3)32(30,31)27-24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)26(28)29/h8-15,27H,6-7H2,1-5H3,(H,28,29).
What are the key properties of 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 451.59 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 87541673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).