7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid

C21H33NO5S — CID 22246956

IUPAC7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid
SMILESCCCCCC(=O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H33NO5S/c1-3-4-7-10-20(23)19-14-12-18(13-15-19)17-22(28(2,26)27)16-9-6-5-8-11-21(24)25/h12-15H,3-11,16-17H2,1-2H3,(H,24,25)
InChIKeyNMROFMQEMIWYTD-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.25
Rot. Bonds15

About 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid

7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid (PubChem CID 22246956) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid
PubChem CID22246956
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Name7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid
SMILESCCCCCC(=O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H33NO5S/c1-3-4-7-10-20(23)19-14-12-18(13-15-19)17-22(28(2,26)27)16-9-6-5-8-11-21(24)25/h12-15H,3-11,16-17H2,1-2H3,(H,24,25)
InChIKeyNMROFMQEMIWYTD-UHFFFAOYSA-N
XLogP4.25
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
3-(3-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271237
3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271238
4-[3-[4-Hydroxynonyl(methylsulfonyl)amino]propyl]benzoic acid
CID 20310972
(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155511686
(2S,6S)-2,6-bis(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155515659
(2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155544495
7-[Methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
CID 22246978
2-(3-fluoro-4-((N-methylmethylsulfonamido)methyl)phenyl)propanoic acid
CID 70847667

Frequently Asked Questions

What is the IUPAC name of 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid?
The IUPAC name of 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid (CID 22246956) is 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid?
The canonical SMILES for 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid is CCCCCC(=O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid?
The InChIKey is NMROFMQEMIWYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5S/c1-3-4-7-10-20(23)19-14-12-18(13-15-19)17-22(28(2,26)27)16-9-6-5-8-11-21(24)25/h12-15H,3-11,16-17H2,1-2H3,(H,24,25).
What are the key properties of 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid?
7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid has a molecular weight of 411.56 g/mol, XLogP of 4.25, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid is sourced from PubChem (CID 22246956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).