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

C20H22N4O5S2 — CID 42569077

IUPAC1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-28-16-7-6-14(12-17(16)29-2)13-19(25)23-8-10-24(11-9-23)31(26,27)18-5-3-4-15-20(18)22-30-21-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyKDBYFMQXHMPOMZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.78
Rot. Bonds6

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

1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 42569077) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID42569077
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-28-16-7-6-14(12-17(16)29-2)13-19(25)23-8-10-24(11-9-23)31(26,27)18-5-3-4-15-20(18)22-30-21-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyKDBYFMQXHMPOMZ-UHFFFAOYSA-N
XLogP1.78
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42570707
2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43010676
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 38565278
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 26559302
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60520755
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 46673972
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 34235023
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110818318
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 23960001

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 42569077) is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC.
What is the InChIKey of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is KDBYFMQXHMPOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-28-16-7-6-14(12-17(16)29-2)13-19(25)23-8-10-24(11-9-23)31(26,27)18-5-3-4-15-20(18)22-30-21-15/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 462.55 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 42569077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).