7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid

C21H35NO5S — CID 10223499

IUPAC7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid
SMILESCCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H35NO5S/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/h12-15,20,23H,3-11,16-17H2,1-2H3,(H,24,25)
InChIKeyPEGKTVODCSBWQI-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.10
Rot. Bonds15

About 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid

7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid (PubChem CID 10223499) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid
PubChem CID10223499
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Name7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid
SMILESCCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H35NO5S/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/h12-15,20,23H,3-11,16-17H2,1-2H3,(H,24,25)
InChIKeyPEGKTVODCSBWQI-UHFFFAOYSA-N
XLogP4.10
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
The IUPAC name of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid (CID 10223499) is 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
The canonical SMILES for 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid is CCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
The InChIKey is PEGKTVODCSBWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5S/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/h12-15,20,23H,3-11,16-17H2,1-2H3,(H,24,25).
What are the key properties of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid has a molecular weight of 413.58 g/mol, XLogP of 4.10, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid is sourced from PubChem (CID 10223499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).