3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C23H26F3N7O2S — CID 118266447

IUPAC3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C23H26F3N7O2S/c24-23(25,26)19-6-5-18(20(21(19)36(27,34)35)22-29-31-32-30-22)17-3-1-15(2-4-17)16-7-9-33(10-8-16)13-14-11-28-12-14/h1-6,14,16,28H,7-13H2,(H2,27,34,35)(H,29,30,31,32)
InChIKeyOASRXZZSPMUCKN-UHFFFAOYSA-N
MW521.57 g/mol
LogP2.60
Rot. Bonds6

About 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266447) has the molecular formula C23H26F3N7O2S and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266447
Molecular FormulaC23H26F3N7O2S
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Name3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C23H26F3N7O2S/c24-23(25,26)19-6-5-18(20(21(19)36(27,34)35)22-29-31-32-30-22)17-3-1-15(2-4-17)16-7-9-33(10-8-16)13-14-11-28-12-14/h1-6,14,16,28H,7-13H2,(H2,27,34,35)(H,29,30,31,32)
InChIKeyOASRXZZSPMUCKN-UHFFFAOYSA-N
XLogP2.60
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266447) is 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OASRXZZSPMUCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2S/c24-23(25,26)19-6-5-18(20(21(19)36(27,34)35)22-29-31-32-30-22)17-3-1-15(2-4-17)16-7-9-33(10-8-16)13-14-11-28-12-14/h1-6,14,16,28H,7-13H2,(H2,27,34,35)(H,29,30,31,32).
What are the key properties of 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 521.57 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).