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

C14H18N4O4S — CID 42581296

IUPAC1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C14H18N4O4S/c1-10(2)14(19)17-6-8-18(9-7-17)23(20,21)12-5-3-4-11-13(12)16-22-15-11/h3-5,10H,6-9H2,1-2H3
InChIKeyADBGQQGJFMCLHE-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.71
Rot. Bonds3

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

1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 42581296) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID42581296
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C14H18N4O4S/c1-10(2)14(19)17-6-8-18(9-7-17)23(20,21)12-5-3-4-11-13(12)16-22-15-11/h3-5,10H,6-9H2,1-2H3
InChIKeyADBGQQGJFMCLHE-UHFFFAOYSA-N
XLogP0.71
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 19684653
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42569055
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22772831
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 6733568
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 70682148
2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993443
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483
4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22208364
4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 6963599

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one (CID 42581296) is 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1.
What is the InChIKey of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is ADBGQQGJFMCLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-10(2)14(19)17-6-8-18(9-7-17)23(20,21)12-5-3-4-11-13(12)16-22-15-11/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 338.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 42581296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).