7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid

C16H22F3NO4S — CID 22246978

IUPAC7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
SMILESCS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO4S/c1-25(23,24)20(11-5-3-2-4-6-15(21)22)12-13-7-9-14(10-8-13)16(17,18)19/h7-10H,2-6,11-12H2,1H3,(H,21,22)
InChIKeyDGLIOICYUGZBLE-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.50
Rot. Bonds10

About 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid

7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid (PubChem CID 22246978) has the molecular formula C16H22F3NO4S and a molecular weight of 381.42 g/mol. Its IUPAC name is 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
PubChem CID22246978
Molecular FormulaC16H22F3NO4S
Molecular Weight381.42 g/mol
Exact Mass381.12
IUPAC Name7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
SMILESCS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO4S/c1-25(23,24)20(11-5-3-2-4-6-15(21)22)12-13-7-9-14(10-8-13)16(17,18)19/h7-10H,2-6,11-12H2,1H3,(H,21,22)
InChIKeyDGLIOICYUGZBLE-UHFFFAOYSA-N
XLogP3.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91192334
2-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100515151
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
3-[benzyl(methylsulfonyl)amino]-N,N-diethylpropanamide
CID 113138656
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61007490
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197118
N-[2-[methylsulfonyl(pentyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 113068329
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076

Frequently Asked Questions

What is the IUPAC name of 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid?
The IUPAC name of 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid (CID 22246978) is 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid.
What is the SMILES notation for 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid?
The canonical SMILES for 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid is CS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid?
The InChIKey is DGLIOICYUGZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO4S/c1-25(23,24)20(11-5-3-2-4-6-15(21)22)12-13-7-9-14(10-8-13)16(17,18)19/h7-10H,2-6,11-12H2,1H3,(H,21,22).
What are the key properties of 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid?
7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid has a molecular weight of 381.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid is sourced from PubChem (CID 22246978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).