3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C23H25F3N2O4S — CID 43002675

IUPAC3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C23H25F3N2O4S/c1-4-11-28(20-9-6-8-19(13-20)23(24,25)26)33(30,31)21-10-5-7-18(12-21)22(29)27-14-16(2)32-17(3)15-27/h4-10,12-13,16-17H,1,11,14-15H2,2-3H3
InChIKeySSIINVQBIURNBD-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.34
Rot. Bonds6

About 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 43002675) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID43002675
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C23H25F3N2O4S/c1-4-11-28(20-9-6-8-19(13-20)23(24,25)26)33(30,31)21-10-5-7-18(12-21)22(29)27-14-16(2)32-17(3)15-27/h4-10,12-13,16-17H,1,11,14-15H2,2-3H3
InChIKeySSIINVQBIURNBD-UHFFFAOYSA-N
XLogP4.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 43002675) is 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CC(C)OC(C)C2)c1.
What is the InChIKey of 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is SSIINVQBIURNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-4-11-28(20-9-6-8-19(13-20)23(24,25)26)33(30,31)21-10-5-7-18(12-21)22(29)27-14-16(2)32-17(3)15-27/h4-10,12-13,16-17H,1,11,14-15H2,2-3H3.
What are the key properties of 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 482.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 43002675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).