2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid

C23H35F3N2O5S — CID 22567955

IUPAC2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid
SMILESCN(CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)CC(=O)O
InChIInChI=1S/C23H35F3N2O5S/c1-27(17-22(29)30)15-5-3-4-6-16-33-20-11-9-19(10-12-20)28(2)34(31,32)21-13-7-18(8-14-21)23(24,25)26/h7-8,13-14,19-20H,3-6,9-12,15-17H2,1-2H3,(H,29,30)
InChIKeyHMLOSMNXSMUJEX-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.23
Rot. Bonds13

About 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid

2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid (PubChem CID 22567955) has the molecular formula C23H35F3N2O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid
PubChem CID22567955
Molecular FormulaC23H35F3N2O5S
Molecular Weight508.60 g/mol
Exact Mass508.22
IUPAC Name2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid
SMILESCN(CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)CC(=O)O
InChIInChI=1S/C23H35F3N2O5S/c1-27(17-22(29)30)15-5-3-4-6-16-33-20-11-9-19(10-12-20)28(2)34(31,32)21-13-7-18(8-14-21)23(24,25)26/h7-8,13-14,19-20H,3-6,9-12,15-17H2,1-2H3,(H,29,30)
InChIKeyHMLOSMNXSMUJEX-UHFFFAOYSA-N
XLogP4.23
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid (CID 22567955) is 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid is CN(CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)CC(=O)O.
What is the InChIKey of 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid?
The InChIKey is HMLOSMNXSMUJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N2O5S/c1-27(17-22(29)30)15-5-3-4-6-16-33-20-11-9-19(10-12-20)28(2)34(31,32)21-13-7-18(8-14-21)23(24,25)26/h7-8,13-14,19-20H,3-6,9-12,15-17H2,1-2H3,(H,29,30).
What are the key properties of 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid?
2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid has a molecular weight of 508.60 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid is sourced from PubChem (CID 22567955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).