2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide

C12H16F3N3O2S — CID 79466266

IUPAC2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
SMILESNc1cc(N2CCC(C(F)(F)F)CC2)ccc1S(N)(=O)=O
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-3-5-18(6-4-8)9-1-2-11(10(16)7-9)21(17,19)20/h1-2,7-8H,3-6,16H2,(H2,17,19,20)
InChIKeyKXCPORCORAZYCU-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.69
Rot. Bonds2

About 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide

2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide (PubChem CID 79466266) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
PubChem CID79466266
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
SMILESNc1cc(N2CCC(C(F)(F)F)CC2)ccc1S(N)(=O)=O
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-3-5-18(6-4-8)9-1-2-11(10(16)7-9)21(17,19)20/h1-2,7-8H,3-6,16H2,(H2,17,19,20)
InChIKeyKXCPORCORAZYCU-UHFFFAOYSA-N
XLogP1.69
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
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 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide (CID 79466266) is 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide is Nc1cc(N2CCC(C(F)(F)F)CC2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The InChIKey is KXCPORCORAZYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)8-3-5-18(6-4-8)9-1-2-11(10(16)7-9)21(17,19)20/h1-2,7-8H,3-6,16H2,(H2,17,19,20).
What are the key properties of 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide has a molecular weight of 323.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 79466266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).