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

C21H24N6O4S — CID 69029066

IUPACN-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2n[nH]c(C3CNCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C21H24N6O4S/c1-32(29,30)26-16-7-5-6-15(12-16)20-23-21(25-24-20)18-13-22-10-11-27(18)19(28)14-31-17-8-3-2-4-9-17/h2-9,12,18,22,26H,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyPZKMZXSEPZVJGA-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.40
Rot. Bonds7

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

N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 69029066) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID69029066
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2n[nH]c(C3CNCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C21H24N6O4S/c1-32(29,30)26-16-7-5-6-15(12-16)20-23-21(25-24-20)18-13-22-10-11-27(18)19(28)14-31-17-8-3-2-4-9-17/h2-9,12,18,22,26H,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyPZKMZXSEPZVJGA-UHFFFAOYSA-N
XLogP1.40
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 69029066) is N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2n[nH]c(C3CNCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is PZKMZXSEPZVJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-32(29,30)26-16-7-5-6-15(12-16)20-23-21(25-24-20)18-13-22-10-11-27(18)19(28)14-31-17-8-3-2-4-9-17/h2-9,12,18,22,26H,10-11,13-14H2,1H3,(H,23,24,25).
What are the key properties of N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 69029066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).