3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C19H24F3N7O2S — CID 134823626

IUPAC3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)CCNCC1
InChIInChI=1S/C19H24F3N7O2S/c20-19(21,22)14-6-5-13(15(16(14)32(24,30)31)17-26-28-29-27-17)11-1-3-12(4-2-11)18(23)7-9-25-10-8-18/h1-6,17,25-29H,7-10,23H2,(H2,24,30,31)
InChIKeyIXHUIIQONYHZHC-UHFFFAOYSA-N
MW471.51 g/mol
LogP0.67
Rot. Bonds4

About 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823626) has the molecular formula C19H24F3N7O2S and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823626
Molecular FormulaC19H24F3N7O2S
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)CCNCC1
InChIInChI=1S/C19H24F3N7O2S/c20-19(21,22)14-6-5-13(15(16(14)32(24,30)31)17-26-28-29-27-17)11-1-3-12(4-2-11)18(23)7-9-25-10-8-18/h1-6,17,25-29H,7-10,23H2,(H2,24,30,31)
InChIKeyIXHUIIQONYHZHC-UHFFFAOYSA-N
XLogP0.67
TPSA146.33 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 50.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823626) is 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NC1(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)CCNCC1.
What is the InChIKey of 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IXHUIIQONYHZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O2S/c20-19(21,22)14-6-5-13(15(16(14)32(24,30)31)17-26-28-29-27-17)11-1-3-12(4-2-11)18(23)7-9-25-10-8-18/h1-6,17,25-29H,7-10,23H2,(H2,24,30,31).
What are the key properties of 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 471.51 g/mol, XLogP of 0.67, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).