methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate

C20H21N3O5S — CID 44825302

IUPACmethyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIInChI=1S/C20H21N3O5S/c1-28-20(25)14-2-4-16(5-3-14)22-8-10-23(11-9-22)29(26,27)17-6-7-18-15(12-17)13-19(24)21-18/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeyDIVPIENZXFZJHE-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.48
Rot. Bonds4

About methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate

methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate (PubChem CID 44825302) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate
PubChem CID44825302
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIInChI=1S/C20H21N3O5S/c1-28-20(25)14-2-4-16(5-3-14)22-8-10-23(11-9-22)29(26,27)17-6-7-18-15(12-17)13-19(24)21-18/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeyDIVPIENZXFZJHE-UHFFFAOYSA-N
XLogP1.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate (CID 44825302) is methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate?
The InChIKey is DIVPIENZXFZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-28-20(25)14-2-4-16(5-3-14)22-8-10-23(11-9-22)29(26,27)17-6-7-18-15(12-17)13-19(24)21-18/h2-7,12H,8-11,13H2,1H3,(H,21,24).
What are the key properties of methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 44825302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).