4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid

C22H29NO4S — CID 45268715

IUPAC4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid
SMILESCCCCc1ccc(CN(c2ccccc2CCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-8-18-13-15-19(16-14-18)17-23(28(2,26)27)21-11-6-5-9-20(21)10-7-12-22(24)25/h5-6,9,11,13-16H,3-4,7-8,10,12,17H2,1-2H3,(H,24,25)
InChIKeyLMZPOLLSKTVDFU-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.40
Rot. Bonds11

About 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid

4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid (PubChem CID 45268715) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid
PubChem CID45268715
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid
SMILESCCCCc1ccc(CN(c2ccccc2CCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-8-18-13-15-19(16-14-18)17-23(28(2,26)27)21-11-6-5-9-20(21)10-7-12-22(24)25/h5-6,9,11,13-16H,3-4,7-8,10,12,17H2,1-2H3,(H,24,25)
InChIKeyLMZPOLLSKTVDFU-UHFFFAOYSA-N
XLogP4.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid?
The IUPAC name of 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid (CID 45268715) is 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid is CCCCc1ccc(CN(c2ccccc2CCCC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid?
The InChIKey is LMZPOLLSKTVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-4-8-18-13-15-19(16-14-18)17-23(28(2,26)27)21-11-6-5-9-20(21)10-7-12-22(24)25/h5-6,9,11,13-16H,3-4,7-8,10,12,17H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid?
4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid has a molecular weight of 403.54 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]butanoic acid is sourced from PubChem (CID 45268715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).