[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C23H27N3O6S — CID 4848370

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C23H27N3O6S/c1-16(27)18-6-4-8-20(14-18)24-22(28)17(2)32-23(29)19-7-5-9-21(15-19)33(30,31)26-12-10-25(3)11-13-26/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,28)
InChIKeyZPJURDVFCLRPCZ-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.01
Rot. Bonds7

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 4848370) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID4848370
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C23H27N3O6S/c1-16(27)18-6-4-8-20(14-18)24-22(28)17(2)32-23(29)19-7-5-9-21(15-19)33(30,31)26-12-10-25(3)11-13-26/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,28)
InChIKeyZPJURDVFCLRPCZ-UHFFFAOYSA-N
XLogP2.01
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 4848370) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is ZPJURDVFCLRPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16(27)18-6-4-8-20(14-18)24-22(28)17(2)32-23(29)19-7-5-9-21(15-19)33(30,31)26-12-10-25(3)11-13-26/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,28).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 473.55 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4848370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).