2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C21H23N3O5S2 — CID 43982084

IUPAC2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccccc4)CC3)nc2c1OC
InChIInChI=1S/C21H23N3O5S2/c1-28-16-8-9-17-19(20(16)29-2)22-21(30-17)24-12-10-23(11-13-24)18(25)14-31(26,27)15-6-4-3-5-7-15/h3-9H,10-14H2,1-2H3
InChIKeyCXTAZPOOABXBBV-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.44
Rot. Bonds6

About 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 43982084) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID43982084
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccccc4)CC3)nc2c1OC
InChIInChI=1S/C21H23N3O5S2/c1-28-16-8-9-17-19(20(16)29-2)22-21(30-17)24-12-10-23(11-13-24)18(25)14-31(26,27)15-6-4-3-5-7-15/h3-9H,10-14H2,1-2H3
InChIKeyCXTAZPOOABXBBV-UHFFFAOYSA-N
XLogP2.44
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540427
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41116919
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 7540493
4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116878
3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623
(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 44897605
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43982064

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 43982084) is 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is COc1ccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccccc4)CC3)nc2c1OC.
What is the InChIKey of 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is CXTAZPOOABXBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-28-16-8-9-17-19(20(16)29-2)22-21(30-17)24-12-10-23(11-13-24)18(25)14-31(26,27)15-6-4-3-5-7-15/h3-9H,10-14H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 461.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43982084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).