1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

C19H19N3O4S2 — CID 7601291

IUPAC1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-26-15-3-5-16(6-4-15)28(24,25)22-10-8-21(9-11-22)19(23)14-2-7-17-18(12-14)27-13-20-17/h2-7,12-13H,8-11H2,1H3
InChIKeyFYHAIUYWHLBARV-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.45
Rot. Bonds4

About 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 7601291) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID7601291
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-26-15-3-5-16(6-4-15)28(24,25)22-10-8-21(9-11-22)19(23)14-2-7-17-18(12-14)27-13-20-17/h2-7,12-13H,8-11H2,1H3
InChIKeyFYHAIUYWHLBARV-UHFFFAOYSA-N
XLogP2.45
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
(3-iodophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2671434
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
[4-[4-(2-methoxyethoxy)phenyl]sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 30872670
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646184
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 32741288
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 7601291) is 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is FYHAIUYWHLBARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-15-3-5-16(6-4-15)28(24,25)22-10-8-21(9-11-22)19(23)14-2-7-17-18(12-14)27-13-20-17/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 7601291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).