4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C22H25N3O4S2 — CID 18585773

IUPAC4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCOc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12
InChIInChI=1S/C22H25N3O4S2/c1-29-18-9-5-10-19-21(18)23-22(30-19)25-14-12-24(13-15-25)20(26)11-6-16-31(27,28)17-7-3-2-4-8-17/h2-5,7-10H,6,11-16H2,1H3
InChIKeyZPNBAWBEZLUCJT-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.21
Rot. Bonds7

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

4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 18585773) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID18585773
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCOc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12
InChIInChI=1S/C22H25N3O4S2/c1-29-18-9-5-10-19-21(18)23-22(30-19)25-14-12-24(13-15-25)20(26)11-6-16-31(27,28)17-7-3-2-4-8-17/h2-5,7-10H,6,11-16H2,1H3
InChIKeyZPNBAWBEZLUCJT-UHFFFAOYSA-N
XLogP3.21
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947
1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274595
3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623
3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843264
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
CID 16804023
4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41320110
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843240
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methoxyphenyl)sulfonylbutan-1-one
CID 41274024
1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838085
(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41028536
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
CID 41116042

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 18585773) is 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is COc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12.
What is the InChIKey of 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is ZPNBAWBEZLUCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-29-18-9-5-10-19-21(18)23-22(30-19)25-14-12-24(13-15-25)20(26)11-6-16-31(27,28)17-7-3-2-4-8-17/h2-5,7-10H,6,11-16H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 459.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 18585773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).