[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C22H23N3O6S2 — CID 4856930

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccccc2NC1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)
InChIKeyPKJZFQMTRLBDKP-UHFFFAOYSA-N
MW489.58 g/mol
LogP1.57
Rot. Bonds6

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4856930) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4856930
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccccc2NC1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)
InChIKeyPKJZFQMTRLBDKP-UHFFFAOYSA-N
XLogP1.57
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4856930) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(CC1Sc2ccccc2NC1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is PKJZFQMTRLBDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28).
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 489.58 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4856930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).