3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

C21H24N4O4S — CID 3237622

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)c1
InChIInChI=1S/C21H24N4O4S/c1-15-6-7-16(2)18(14-15)24-9-11-25(12-10-24)20(26)8-13-30(27,28)19-5-3-4-17-21(19)23-29-22-17/h3-7,14H,8-13H2,1-2H3
InChIKeyBDUUHPMYGPNDQQ-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.35
Rot. Bonds5

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 3237622) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
PubChem CID3237622
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)c1
InChIInChI=1S/C21H24N4O4S/c1-15-6-7-16(2)18(14-15)24-9-11-25(12-10-24)20(26)8-13-30(27,28)19-5-3-4-17-21(19)23-29-22-17/h3-7,14H,8-13H2,1-2H3
InChIKeyBDUUHPMYGPNDQQ-UHFFFAOYSA-N
XLogP2.35
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 3237622) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)c1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is BDUUHPMYGPNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-15-6-7-16(2)18(14-15)24-9-11-25(12-10-24)20(26)8-13-30(27,28)19-5-3-4-17-21(19)23-29-22-17/h3-7,14H,8-13H2,1-2H3.
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 428.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3237622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).