2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide

C16H21F3N2O4S — CID 108563431

IUPAC2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-10-8-13(25-3)14(9-11(10)2)26(23,24)20-12-4-6-21(7-5-12)15(22)16(17,18)19/h8-9,12,20H,4-7H2,1-3H3
InChIKeyVYNQJFOUPNVPIJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.14
Rot. Bonds4

About 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide

2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 108563431) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide
PubChem CID108563431
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-10-8-13(25-3)14(9-11(10)2)26(23,24)20-12-4-6-21(7-5-12)15(22)16(17,18)19/h8-9,12,20H,4-7H2,1-3H3
InChIKeyVYNQJFOUPNVPIJ-UHFFFAOYSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide (CID 108563431) is 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is VYNQJFOUPNVPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-10-8-13(25-3)14(9-11(10)2)26(23,24)20-12-4-6-21(7-5-12)15(22)16(17,18)19/h8-9,12,20H,4-7H2,1-3H3.
What are the key properties of 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide?
2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 394.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-dimethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 108563431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).