3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid

C22H29NO4S — CID 45271237

IUPAC3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25)
InChIKeyWMJQFJNBLGORJF-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.01
Rot. Bonds11

About 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid

3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid (PubChem CID 45271237) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
PubChem CID45271237
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25)
InChIKeyWMJQFJNBLGORJF-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-((N-(4-tert-butylbenzyl)phenylsulfonamido)methyl)phenyl)propanoic acid
CID 18376258
7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
CID 22246765
7-[(4-Hexanoyl-benzyl)-methanesulfonyl-amino]-heptanoic Acid
CID 22246956
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
4-(2-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45268715
4-(4-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45269576
3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271238
4-((N-benzyl-4-methylphenylsulfonamido)methyl)cyclohexanecarboxylic acid
CID 25205358
4-[[(4-Methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 57944919
methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate
CID 53315626

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid (CID 45271237) is 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid is CCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The InChIKey is WMJQFJNBLGORJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid has a molecular weight of 403.54 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 45271237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).