2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one

C20H23N3O3S2 — CID 7480163

IUPAC2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(Cn3sc4ccccc4c3=O)CC2)cc1C
InChIInChI=1S/C20H23N3O3S2/c1-15-7-8-17(13-16(15)2)28(25,26)22-11-9-21(10-12-22)14-23-20(24)18-5-3-4-6-19(18)27-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVJDWGHLTFOXYOW-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.64
Rot. Bonds4

About 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one

2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one (PubChem CID 7480163) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one
PubChem CID7480163
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(Cn3sc4ccccc4c3=O)CC2)cc1C
InChIInChI=1S/C20H23N3O3S2/c1-15-7-8-17(13-16(15)2)28(25,26)22-11-9-21(10-12-22)14-23-20(24)18-5-3-4-6-19(18)27-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVJDWGHLTFOXYOW-UHFFFAOYSA-N
XLogP2.64
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847354
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
1-(3,4-dimethylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683006
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one (CID 7480163) is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one is Cc1ccc(S(=O)(=O)N2CCN(Cn3sc4ccccc4c3=O)CC2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is VJDWGHLTFOXYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-15-7-8-17(13-16(15)2)28(25,26)22-11-9-21(10-12-22)14-23-20(24)18-5-3-4-6-19(18)27-23/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 417.56 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 7480163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).