N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide

C15H19F3N2O4S2 — CID 18538488

IUPACN-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1ccc(SC2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C15H19F3N2O4S2/c1-19(24-2)26(22,23)13-5-3-11(4-6-13)25-12-7-9-20(10-8-12)14(21)15(16,17)18/h3-6,12H,7-10H2,1-2H3
InChIKeyMXPXVFYWQHOVFT-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.51
Rot. Bonds5

About N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide

N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide (PubChem CID 18538488) has the molecular formula C15H19F3N2O4S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide
PubChem CID18538488
Molecular FormulaC15H19F3N2O4S2
Molecular Weight412.46 g/mol
Exact Mass412.07
IUPAC NameN-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1ccc(SC2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C15H19F3N2O4S2/c1-19(24-2)26(22,23)13-5-3-11(4-6-13)25-12-7-9-20(10-8-12)14(21)15(16,17)18/h3-6,12H,7-10H2,1-2H3
InChIKeyMXPXVFYWQHOVFT-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide?
The IUPAC name of N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide (CID 18538488) is N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide.
What is the SMILES notation for N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide?
The canonical SMILES for N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide is CON(C)S(=O)(=O)c1ccc(SC2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide?
The InChIKey is MXPXVFYWQHOVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4S2/c1-19(24-2)26(22,23)13-5-3-11(4-6-13)25-12-7-9-20(10-8-12)14(21)15(16,17)18/h3-6,12H,7-10H2,1-2H3.
What are the key properties of N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide?
N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide has a molecular weight of 412.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 18538488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).