[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C22H24N4O6S2 — CID 2196279

IUPAC[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C22H24N4O6S2/c27-22(17-5-7-18(8-6-17)34(30,31)26-13-15-32-16-14-26)25-11-9-24(10-12-25)21-19-3-1-2-4-20(19)33(28,29)23-21/h1-8H,9-16H2
InChIKeyLGQMRLKFTOHSAK-UHFFFAOYSA-N
MW504.59 g/mol
LogP0.61
Rot. Bonds3

About [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 2196279) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID2196279
Molecular FormulaC22H24N4O6S2
Molecular Weight504.59 g/mol
Exact Mass504.11
IUPAC Name[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C22H24N4O6S2/c27-22(17-5-7-18(8-6-17)34(30,31)26-13-15-32-16-14-26)25-11-9-24(10-12-25)21-19-3-1-2-4-20(19)33(28,29)23-21/h1-8H,9-16H2
InChIKeyLGQMRLKFTOHSAK-UHFFFAOYSA-N
XLogP0.61
TPSA116.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 2196279) is [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is LGQMRLKFTOHSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c27-22(17-5-7-18(8-6-17)34(30,31)26-13-15-32-16-14-26)25-11-9-24(10-12-25)21-19-3-1-2-4-20(19)33(28,29)23-21/h1-8H,9-16H2.
What are the key properties of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 504.59 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2196279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).