4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide

C16H24F3N3O2S — CID 89231864

IUPAC4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(CCCC(F)(F)F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C16H24F3N3O2S/c1-21(25(23,24)15-5-3-13(20)4-6-15)14-7-11-22(12-8-14)10-2-9-16(17,18)19/h3-6,14H,2,7-12,20H2,1H3
InChIKeyALLAOTVEFRWPLU-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.70
Rot. Bonds6

About 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide

4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 89231864) has the molecular formula C16H24F3N3O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide
PubChem CID89231864
Molecular FormulaC16H24F3N3O2S
Molecular Weight379.45 g/mol
Exact Mass379.15
IUPAC Name4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(CCCC(F)(F)F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C16H24F3N3O2S/c1-21(25(23,24)15-5-3-13(20)4-6-15)14-7-11-22(12-8-14)10-2-9-16(17,18)19/h3-6,14H,2,7-12,20H2,1H3
InChIKeyALLAOTVEFRWPLU-UHFFFAOYSA-N
XLogP2.70
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide (CID 89231864) is 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide is CN(C1CCN(CCCC(F)(F)F)CC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is ALLAOTVEFRWPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2S/c1-21(25(23,24)15-5-3-13(20)4-6-15)14-7-11-22(12-8-14)10-2-9-16(17,18)19/h3-6,14H,2,7-12,20H2,1H3.
What are the key properties of 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide?
4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 379.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-N-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 89231864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).