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

C22H21NO4S — CID 68689392

IUPAC4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-16-2-14-21(15-3-16)28(26,27)23-20-12-8-18(9-13-20)5-4-17-6-10-19(11-7-17)22(24)25/h2-3,6-15,23H,4-5H2,1H3,(H,24,25)
InChIKeyGCOHPWWVHXKBKQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.28
Rot. Bonds7

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

4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68689392) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68689392
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-16-2-14-21(15-3-16)28(26,27)23-20-12-8-18(9-13-20)5-4-17-6-10-19(11-7-17)22(24)25/h2-3,6-15,23H,4-5H2,1H3,(H,24,25)
InChIKeyGCOHPWWVHXKBKQ-UHFFFAOYSA-N
XLogP4.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 87541673
4-[(4-methylphenyl)sulfamoyl]-N,N-bis(2-phenylethyl)benzamide
CID 2343621
4-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]benzamide
CID 126368002
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-propan-2-ylpropanamide
CID 126356786
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
N,N-dibenzyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1252923
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
4-(aminomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 16643195
5-[4-[(4-methylphenyl)sulfamoyl]phenyl]furan-2-carboxylic acid
CID 91679907
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoate
CID 102487727

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68689392) is 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is GCOHPWWVHXKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-16-2-14-21(15-3-16)28(26,27)23-20-12-8-18(9-13-20)5-4-17-6-10-19(11-7-17)22(24)25/h2-3,6-15,23H,4-5H2,1H3,(H,24,25).
What are the key properties of 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 395.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68689392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).