3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C25H27NO4S — CID 68688780

IUPAC3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(CCc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-2-3-5-19-12-16-24(17-13-19)31(29,30)26-23-14-10-20(11-15-23)8-9-21-6-4-7-22(18-21)25(27)28/h4,6-7,10-18,26H,2-3,5,8-9H2,1H3,(H,27,28)
InChIKeyPWCOTNAIIKJQSN-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.31
Rot. Bonds10

About 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68688780) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68688780
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(CCc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-2-3-5-19-12-16-24(17-13-19)31(29,30)26-23-14-10-20(11-15-23)8-9-21-6-4-7-22(18-21)25(27)28/h4,6-7,10-18,26H,2-3,5,8-9H2,1H3,(H,27,28)
InChIKeyPWCOTNAIIKJQSN-UHFFFAOYSA-N
XLogP5.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 157114647
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
4-butyl-N-(3-ethylphenyl)benzenesulfonamide
CID 22773820
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
3-[3-[2-[(4-ethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68688402
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68688780) is 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CCCCc1ccc(S(=O)(=O)Nc2ccc(CCc3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is PWCOTNAIIKJQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-2-3-5-19-12-16-24(17-13-19)31(29,30)26-23-14-10-20(11-15-23)8-9-21-6-4-7-22(18-21)25(27)28/h4,6-7,10-18,26H,2-3,5,8-9H2,1H3,(H,27,28).
What are the key properties of 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 437.56 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).