2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide

C13H18F3N3O3S — CID 18678680

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1CCN(c2cc(OC(F)(F)F)ccc2S(N)(=O)=O)CC1
InChIInChI=1S/C13H18F3N3O3S/c14-13(15,16)22-10-1-2-12(23(18,20)21)11(7-10)19-5-3-9(8-17)4-6-19/h1-2,7,9H,3-6,8,17H2,(H2,18,20,21)
InChIKeyVMOITQNQAGQZGG-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.41
Rot. Bonds4

About 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide

2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 18678680) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID18678680
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1CCN(c2cc(OC(F)(F)F)ccc2S(N)(=O)=O)CC1
InChIInChI=1S/C13H18F3N3O3S/c14-13(15,16)22-10-1-2-12(23(18,20)21)11(7-10)19-5-3-9(8-17)4-6-19/h1-2,7,9H,3-6,8,17H2,(H2,18,20,21)
InChIKeyVMOITQNQAGQZGG-UHFFFAOYSA-N
XLogP1.41
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 18678680) is 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is NCC1CCN(c2cc(OC(F)(F)F)ccc2S(N)(=O)=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VMOITQNQAGQZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c14-13(15,16)22-10-1-2-12(23(18,20)21)11(7-10)19-5-3-9(8-17)4-6-19/h1-2,7,9H,3-6,8,17H2,(H2,18,20,21).
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 353.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 18678680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).