[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate

C21H22BrN3O4S — CID 94848253

IUPAC[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate
SMILESC[C@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN3O4S/c1-15(29-21(26)16-6-8-17(22)9-7-16)14-24-10-12-25(13-11-24)20-18-4-2-3-5-19(18)30(27,28)23-20/h2-9,15H,10-14H2,1H3/t15-/m1/s1
InChIKeyNCVACKLFLZOJSH-OAHLLOKOSA-N
MW492.40 g/mol
LogP2.76
Rot. Bonds4

About [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate

[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate (PubChem CID 94848253) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate
PubChem CID94848253
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC Name[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate
SMILESC[C@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN3O4S/c1-15(29-21(26)16-6-8-17(22)9-7-16)14-24-10-12-25(13-11-24)20-18-4-2-3-5-19(18)30(27,28)23-20/h2-9,15H,10-14H2,1H3/t15-/m1/s1
InChIKeyNCVACKLFLZOJSH-OAHLLOKOSA-N
XLogP2.76
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate (CID 94848253) is [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate is C[C@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate?
The InChIKey is NCVACKLFLZOJSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-15(29-21(26)16-6-8-17(22)9-7-16)14-24-10-12-25(13-11-24)20-18-4-2-3-5-19(18)30(27,28)23-20/h2-9,15H,10-14H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate?
[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate has a molecular weight of 492.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 94848253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).