4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide

C22H34F3N3O3S — CID 10205897

IUPAC4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H34F3N3O3S/c1-3-14-27(2)15-6-4-5-7-18-31-21-12-16-28(17-13-21)32(29,30)26-20-10-8-19(9-11-20)22(23,24)25/h3,8-11,21,26H,1,4-7,12-18H2,2H3
InChIKeyBXRAFQMJZPMYCC-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.52
Rot. Bonds13

About 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide

4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide (PubChem CID 10205897) has the molecular formula C22H34F3N3O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
PubChem CID10205897
Molecular FormulaC22H34F3N3O3S
Molecular Weight477.59 g/mol
Exact Mass477.23
IUPAC Name4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H34F3N3O3S/c1-3-14-27(2)15-6-4-5-7-18-31-21-12-16-28(17-13-21)32(29,30)26-20-10-8-19(9-11-20)22(23,24)25/h3,8-11,21,26H,1,4-7,12-18H2,2H3
InChIKeyBXRAFQMJZPMYCC-UHFFFAOYSA-N
XLogP4.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The IUPAC name of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide (CID 10205897) is 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The canonical SMILES for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide is C=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The InChIKey is BXRAFQMJZPMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O3S/c1-3-14-27(2)15-6-4-5-7-18-31-21-12-16-28(17-13-21)32(29,30)26-20-10-8-19(9-11-20)22(23,24)25/h3,8-11,21,26H,1,4-7,12-18H2,2H3.
What are the key properties of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 10205897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).