[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C23H22ClN3O6S2 — CID 98416438

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN3O6S2/c24-16-5-7-17(8-6-16)35(31,32)26-13-11-25(12-14-26)21(29)15-33-22(30)23-10-9-20(28)27(23)18-3-1-2-4-19(18)34-23/h1-8H,9-15H2/t23-/m1/s1
InChIKeyOPMOQIIVMOMEET-HSZRJFAPSA-N
MW536.03 g/mol
LogP2.35
Rot. Bonds5

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 98416438) has the molecular formula C23H22ClN3O6S2 and a molecular weight of 536.03 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID98416438
Molecular FormulaC23H22ClN3O6S2
Molecular Weight536.03 g/mol
Exact Mass535.06
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN3O6S2/c24-16-5-7-17(8-6-16)35(31,32)26-13-11-25(12-14-26)21(29)15-33-22(30)23-10-9-20(28)27(23)18-3-1-2-4-19(18)34-23/h1-8H,9-15H2/t23-/m1/s1
InChIKeyOPMOQIIVMOMEET-HSZRJFAPSA-N
XLogP2.35
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 98416438) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is OPMOQIIVMOMEET-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22ClN3O6S2/c24-16-5-7-17(8-6-16)35(31,32)26-13-11-25(12-14-26)21(29)15-33-22(30)23-10-9-20(28)27(23)18-3-1-2-4-19(18)34-23/h1-8H,9-15H2/t23-/m1/s1.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 536.03 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 98416438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).