3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C20H20ClN3O3S2 — CID 26843264

IUPAC3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H20ClN3O3S2/c21-16-7-4-8-17-19(16)22-20(28-17)24-12-10-23(11-13-24)18(25)9-14-29(26,27)15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyUTAMWEJNSXRRLM-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.46
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 26843264) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID26843264
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H20ClN3O3S2/c21-16-7-4-8-17-19(16)22-20(28-17)24-12-10-23(11-13-24)18(25)9-14-29(26,27)15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyUTAMWEJNSXRRLM-UHFFFAOYSA-N
XLogP3.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one 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-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
CID 16804023
3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623
4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
CID 71800371
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
CID 41116042
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843240
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 26843264) is 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is UTAMWEJNSXRRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c21-16-7-4-8-17-19(16)22-20(28-17)24-12-10-23(11-13-24)18(25)9-14-29(26,27)15-5-2-1-3-6-15/h1-8H,9-14H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 449.99 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 26843264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).