N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide

C22H23F3N2O4S — CID 46533187

IUPACN-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H23F3N2O4S/c1-31-20-7-3-2-6-19(20)26-32(29,30)18-11-8-16(9-12-18)10-13-21(28)27-14-4-5-17(15-27)22(23,24)25/h2-3,6-13,17,26H,4-5,14-15H2,1H3/b13-10+
InChIKeyPVASDIHSFOZYSC-JLHYYAGUSA-N
MW468.50 g/mol
LogP4.31
Rot. Bonds6

About N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide

N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide (PubChem CID 46533187) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
PubChem CID46533187
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC NameN-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H23F3N2O4S/c1-31-20-7-3-2-6-19(20)26-32(29,30)18-11-8-16(9-12-18)10-13-21(28)27-14-4-5-17(15-27)22(23,24)25/h2-3,6-13,17,26H,4-5,14-15H2,1H3/b13-10+
InChIKeyPVASDIHSFOZYSC-JLHYYAGUSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide (CID 46533187) is N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The InChIKey is PVASDIHSFOZYSC-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-31-20-7-3-2-6-19(20)26-32(29,30)18-11-8-16(9-12-18)10-13-21(28)27-14-4-5-17(15-27)22(23,24)25/h2-3,6-13,17,26H,4-5,14-15H2,1H3/b13-10+.
What are the key properties of N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide has a molecular weight of 468.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 46533187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).