1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one

C21H21Cl2N3O3S2 — CID 16804023

IUPAC1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C21H21Cl2N3O3S2/c22-15-6-8-16(9-7-15)31(28,29)14-2-5-19(27)25-10-12-26(13-11-25)21-24-20-17(23)3-1-4-18(20)30-21/h1,3-4,6-9H,2,5,10-14H2
InChIKeyAVWRBAAKGFFGQT-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.51
Rot. Bonds6

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

1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one (PubChem CID 16804023) has the molecular formula C21H21Cl2N3O3S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
PubChem CID16804023
Molecular FormulaC21H21Cl2N3O3S2
Molecular Weight498.46 g/mol
Exact Mass497.04
IUPAC Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C21H21Cl2N3O3S2/c22-15-6-8-16(9-7-15)31(28,29)14-2-5-19(27)25-10-12-26(13-11-25)21-24-20-17(23)3-1-4-18(20)30-21/h1,3-4,6-9H,2,5,10-14H2
InChIKeyAVWRBAAKGFFGQT-UHFFFAOYSA-N
XLogP4.51
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one with MolForge

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Related Compounds

3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843264
4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274586
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methoxyphenyl)sulfonylbutan-1-one
CID 41274024
2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115912
4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41320110
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086318
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
CID 41116042
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one?
The IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one (CID 16804023) is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one?
The canonical SMILES for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one is O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one?
The InChIKey is AVWRBAAKGFFGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S2/c22-15-6-8-16(9-7-15)31(28,29)14-2-5-19(27)25-10-12-26(13-11-25)21-24-20-17(23)3-1-4-18(20)30-21/h1,3-4,6-9H,2,5,10-14H2.
What are the key properties of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one?
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one has a molecular weight of 498.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one is sourced from PubChem (CID 16804023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).