3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

C21H24N4O3S2 — CID 22421850

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIInChI=1S/C21H24N4O3S2/c1-15-6-7-16(2)18(14-15)24-9-11-25(12-10-24)20(26)8-13-30(27,28)19-5-3-4-17-21(19)23-29-22-17/h3-7,14H,8-13H2,1-2H3
InChIKeyMDSFVEPYCCDXAC-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.82
Rot. Bonds5

About 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 22421850) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
PubChem CID22421850
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIInChI=1S/C21H24N4O3S2/c1-15-6-7-16(2)18(14-15)24-9-11-25(12-10-24)20(26)8-13-30(27,28)19-5-3-4-17-21(19)23-29-22-17/h3-7,14H,8-13H2,1-2H3
InChIKeyMDSFVEPYCCDXAC-UHFFFAOYSA-N
XLogP2.82
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 20853380
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
N-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 6619088
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856982
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one
CID 15998652
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide
CID 22421881
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 4741117
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60520755

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 22421850) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc34)CC2)c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is MDSFVEPYCCDXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-15-6-7-16(2)18(14-15)24-9-11-25(12-10-24)20(26)8-13-30(27,28)19-5-3-4-17-21(19)23-29-22-17/h3-7,14H,8-13H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 22421850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).