3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C19H24F3N7O2S — CID 134823700

IUPAC3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESN[C@@H]1CCCN(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)C1
InChIInChI=1S/C19H24F3N7O2S/c20-19(21,22)15-8-7-14(16(17(15)32(24,30)31)18-25-27-28-26-18)11-3-5-13(6-4-11)29-9-1-2-12(23)10-29/h3-8,12,18,25-28H,1-2,9-10,23H2,(H2,24,30,31)/t12-/m1/s1
InChIKeyGCLMDKKPMOUGIE-GFCCVEGCSA-N
MW471.51 g/mol
LogP1.06
Rot. Bonds4

About 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823700) has the molecular formula C19H24F3N7O2S and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823700
Molecular FormulaC19H24F3N7O2S
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESN[C@@H]1CCCN(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)C1
InChIInChI=1S/C19H24F3N7O2S/c20-19(21,22)15-8-7-14(16(17(15)32(24,30)31)18-25-27-28-26-18)11-3-5-13(6-4-11)29-9-1-2-12(23)10-29/h3-8,12,18,25-28H,1-2,9-10,23H2,(H2,24,30,31)/t12-/m1/s1
InChIKeyGCLMDKKPMOUGIE-GFCCVEGCSA-N
XLogP1.06
TPSA137.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823700) is 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is N[C@@H]1CCCN(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)C1.
What is the InChIKey of 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GCLMDKKPMOUGIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24F3N7O2S/c20-19(21,22)15-8-7-14(16(17(15)32(24,30)31)18-25-27-28-26-18)11-3-5-13(6-4-11)29-9-1-2-12(23)10-29/h3-8,12,18,25-28H,1-2,9-10,23H2,(H2,24,30,31)/t12-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 471.51 g/mol, XLogP of 1.06, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).