2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C25H31ClN8O5S — CID 22487638

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCN(C)S(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H31ClN8O5S/c1-31(2)40(36,37)33-9-10-34(23-15-22(26)29-25(30-23)32-8-7-27-17-32)19(16-33)14-24(35)28-6-5-18-3-4-20-21(13-18)39-12-11-38-20/h3-4,7-8,13,15,17,19H,5-6,9-12,14,16H2,1-2H3,(H,28,35)
InChIKeyQNJXJKPNHZEPAO-UHFFFAOYSA-N
MW591.09 g/mol
LogP1.13
Rot. Bonds9

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 22487638) has the molecular formula C25H31ClN8O5S and a molecular weight of 591.09 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID22487638
Molecular FormulaC25H31ClN8O5S
Molecular Weight591.09 g/mol
Exact Mass590.18
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCN(C)S(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H31ClN8O5S/c1-31(2)40(36,37)33-9-10-34(23-15-22(26)29-25(30-23)32-8-7-27-17-32)19(16-33)14-24(35)28-6-5-18-3-4-20-21(13-18)39-12-11-38-20/h3-4,7-8,13,15,17,19H,5-6,9-12,14,16H2,1-2H3,(H,28,35)
InChIKeyQNJXJKPNHZEPAO-UHFFFAOYSA-N
XLogP1.13
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 22487638) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is CN(C)S(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is QNJXJKPNHZEPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O5S/c1-31(2)40(36,37)33-9-10-34(23-15-22(26)29-25(30-23)32-8-7-27-17-32)19(16-33)14-24(35)28-6-5-18-3-4-20-21(13-18)39-12-11-38-20/h3-4,7-8,13,15,17,19H,5-6,9-12,14,16H2,1-2H3,(H,28,35).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 591.09 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 22487638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).