4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide

C17H23F3N2O4S — CID 23723550

IUPAC4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C17H23F3N2O4S/c1-26-14-4-6-15(7-5-14)27(24,25)21-11-13-3-2-10-22(12-13)16(23)8-9-17(18,19)20/h4-7,13,21H,2-3,8-12H2,1H3
InChIKeyZHLRWXIUIACMCP-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.55
Rot. Bonds7

About 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide

4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 23723550) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID23723550
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C17H23F3N2O4S/c1-26-14-4-6-15(7-5-14)27(24,25)21-11-13-3-2-10-22(12-13)16(23)8-9-17(18,19)20/h4-7,13,21H,2-3,8-12H2,1H3
InChIKeyZHLRWXIUIACMCP-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide (CID 23723550) is 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CCC(F)(F)F)C2)cc1.
What is the InChIKey of 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is ZHLRWXIUIACMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-26-14-4-6-15(7-5-14)27(24,25)21-11-13-3-2-10-22(12-13)16(23)8-9-17(18,19)20/h4-7,13,21H,2-3,8-12H2,1H3.
What are the key properties of 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 23723550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).