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

C21H22N4O5S — CID 15998652

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15(26)16-5-7-17(8-6-16)24-10-12-25(13-11-24)20(27)9-14-31(28,29)19-4-2-3-18-21(19)23-30-22-18/h2-8H,9-14H2,1H3
InChIKeyLNJYSQFLIMRSNC-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.94
Rot. Bonds6

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

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one (PubChem CID 15998652) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one
PubChem CID15998652
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15(26)16-5-7-17(8-6-16)24-10-12-25(13-11-24)20(27)9-14-31(28,29)19-4-2-3-18-21(19)23-30-22-18/h2-8H,9-14H2,1H3
InChIKeyLNJYSQFLIMRSNC-UHFFFAOYSA-N
XLogP1.94
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one with MolForge

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 22421850
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9089198
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide
CID 31541405
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-methylquinazolin-4-one
CID 9089194
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-piperazin-1-ylethanone
CID 143404062
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-ethoxyphenyl)propanamide
CID 3237592

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one (CID 15998652) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one is CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one?
The InChIKey is LNJYSQFLIMRSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-15(26)16-5-7-17(8-6-16)24-10-12-25(13-11-24)20(27)9-14-31(28,29)19-4-2-3-18-21(19)23-30-22-18/h2-8H,9-14H2,1H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one?
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one has a molecular weight of 442.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one is sourced from PubChem (CID 15998652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).