1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone

C18H22N4O3S2 — CID 60573623

IUPAC1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
SMILESO=C(C=C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H22N4O3S2/c23-17(13-14-5-2-1-3-6-14)21-9-11-22(12-10-21)27(24,25)16-8-4-7-15-18(16)20-26-19-15/h4,7-8,13H,1-3,5-6,9-12H2
InChIKeyQLVRDWUYJXBOAX-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone

1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone (PubChem CID 60573623) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone.

Molecular Properties

Compound Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
PubChem CID60573623
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
SMILESO=C(C=C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H22N4O3S2/c23-17(13-14-5-2-1-3-6-14)21-9-11-22(12-10-21)27(24,25)16-8-4-7-15-18(16)20-26-19-15/h4,7-8,13H,1-3,5-6,9-12H2
InChIKeyQLVRDWUYJXBOAX-UHFFFAOYSA-N
XLogP2.41
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
CID 29128175
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 24559893
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 46628074
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone
CID 34650532
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43010676
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 119686787
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone
CID 55413387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone?
The IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone (CID 60573623) is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone.
What is the SMILES notation for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone?
The canonical SMILES for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone is O=C(C=C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone?
The InChIKey is QLVRDWUYJXBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c23-17(13-14-5-2-1-3-6-14)21-9-11-22(12-10-21)27(24,25)16-8-4-7-15-18(16)20-26-19-15/h4,7-8,13H,1-3,5-6,9-12H2.
What are the key properties of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone?
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone has a molecular weight of 406.53 g/mol, XLogP of 2.41, 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-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone is sourced from PubChem (CID 60573623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).