1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

C23H22N4O3S2 — CID 60520755

IUPAC1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESO=C(CCc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C23H22N4O3S2/c28-22(11-9-17-8-10-18-4-1-2-5-19(18)16-17)26-12-14-27(15-13-26)32(29,30)21-7-3-6-20-23(21)25-31-24-20/h1-8,10,16H,9,11-15H2
InChIKeySVKPULUKUZPMKN-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (PubChem CID 60520755) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
PubChem CID60520755
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESO=C(CCc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C23H22N4O3S2/c28-22(11-9-17-8-10-18-4-1-2-5-19(18)16-17)26-12-14-27(15-13-26)32(29,30)21-7-3-6-20-23(21)25-31-24-20/h1-8,10,16H,9,11-15H2
InChIKeySVKPULUKUZPMKN-UHFFFAOYSA-N
XLogP3.31
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55886043
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43010676
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 52687597
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
1-(4-benzylsulfonylpiperazin-1-yl)-3-naphthalen-2-ylpropan-1-one
CID 52687569
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854604
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 46673972
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42571069

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (CID 60520755) is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is O=C(CCc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The InChIKey is SVKPULUKUZPMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c28-22(11-9-17-8-10-18-4-1-2-5-19(18)16-17)26-12-14-27(15-13-26)32(29,30)21-7-3-6-20-23(21)25-31-24-20/h1-8,10,16H,9,11-15H2.
What are the key properties of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one has a molecular weight of 466.59 g/mol, XLogP of 3.31, 5 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]-3-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 60520755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).