1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone

C20H21N3O5S2 — CID 20887890

IUPAC1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C20H21N3O5S2/c1-27-14-7-8-16(28-2)18(13-14)30(25,26)23-11-9-22(10-12-23)20(24)19-15-5-3-4-6-17(15)29-21-19/h3-8,13H,9-12H2,1-2H3
InChIKeyKHDPPYVKUPHPHW-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.46
Rot. Bonds5

About 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone

1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 20887890) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID20887890
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C20H21N3O5S2/c1-27-14-7-8-16(28-2)18(13-14)30(25,26)23-11-9-22(10-12-23)20(24)19-15-5-3-4-6-17(15)29-21-19/h3-8,13H,9-12H2,1-2H3
InChIKeyKHDPPYVKUPHPHW-UHFFFAOYSA-N
XLogP2.46
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 20887890) is 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)c1.
What is the InChIKey of 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is KHDPPYVKUPHPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-27-14-7-8-16(28-2)18(13-14)30(25,26)23-11-9-22(10-12-23)20(24)19-15-5-3-4-6-17(15)29-21-19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 447.54 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 20887890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).