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

C19H20N4O4S2 — CID 43010675

IUPAC1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H20N4O4S2/c1-14(27-15-6-3-2-4-7-15)19(24)22-10-12-23(13-11-22)29(25,26)17-9-5-8-16-18(17)21-28-20-16/h2-9,14H,10-13H2,1H3
InChIKeyXXUCRGYDQVOFHJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.99
Rot. Bonds5

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

1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 43010675) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID43010675
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H20N4O4S2/c1-14(27-15-6-3-2-4-7-15)19(24)22-10-12-23(13-11-22)29(25,26)17-9-5-8-16-18(17)21-28-20-16/h2-9,14H,10-13H2,1H3
InChIKeyXXUCRGYDQVOFHJ-UHFFFAOYSA-N
XLogP1.99
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 55360129
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42570707
[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-cyclohexylideneethanone
CID 60573623
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46630431
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60520755
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46802245
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one (CID 43010675) is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one is CC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is XXUCRGYDQVOFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-14(27-15-6-3-2-4-7-15)19(24)22-10-12-23(13-11-22)29(25,26)17-9-5-8-16-18(17)21-28-20-16/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one?
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 432.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 43010675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).