N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C22H25N5O4S — CID 68686985

IUPACN-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C22H25N5O4S/c1-32(29,30)26-17-9-7-8-16(14-17)21-23-22(25-24-21)19-12-5-6-13-27(19)20(28)15-31-18-10-3-2-4-11-18/h2-4,7-11,14,19,26H,5-6,12-13,15H2,1H3,(H,23,24,25)/t19-/m1/s1
InChIKeyBBJVILCGKJKEIO-LJQANCHMSA-N
MW455.54 g/mol
LogP2.98
Rot. Bonds7

About N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 68686985) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID68686985
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C22H25N5O4S/c1-32(29,30)26-17-9-7-8-16(14-17)21-23-22(25-24-21)19-12-5-6-13-27(19)20(28)15-31-18-10-3-2-4-11-18/h2-4,7-11,14,19,26H,5-6,12-13,15H2,1H3,(H,23,24,25)/t19-/m1/s1
InChIKeyBBJVILCGKJKEIO-LJQANCHMSA-N
XLogP2.98
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 68686985) is N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is BBJVILCGKJKEIO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-32(29,30)26-17-9-7-8-16(14-17)21-23-22(25-24-21)19-12-5-6-13-27(19)20(28)15-31-18-10-3-2-4-11-18/h2-4,7-11,14,19,26H,5-6,12-13,15H2,1H3,(H,23,24,25)/t19-/m1/s1.
What are the key properties of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 68686985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).