[1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate

C20H20BrNO5S — CID 146458839

IUPAC[1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate
SMILESCCCCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H20BrNO5S/c1-3-4-12-20(27-14(2)23)17-13-15(21)10-11-18(17)22(19(20)24)28(25,26)16-8-6-5-7-9-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyNPQIUTIRTORFLN-UHFFFAOYSA-N
MW466.35 g/mol
LogP4.13
Rot. Bonds6

About [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate

[1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate (PubChem CID 146458839) has the molecular formula C20H20BrNO5S and a molecular weight of 466.35 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate
PubChem CID146458839
Molecular FormulaC20H20BrNO5S
Molecular Weight466.35 g/mol
Exact Mass465.02
IUPAC Name[1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate
SMILESCCCCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H20BrNO5S/c1-3-4-12-20(27-14(2)23)17-13-15(21)10-11-18(17)22(19(20)24)28(25,26)16-8-6-5-7-9-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyNPQIUTIRTORFLN-UHFFFAOYSA-N
XLogP4.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate?
The IUPAC name of [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate (CID 146458839) is [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate.
What is the SMILES notation for [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate?
The canonical SMILES for [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate is CCCCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate?
The InChIKey is NPQIUTIRTORFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5S/c1-3-4-12-20(27-14(2)23)17-13-15(21)10-11-18(17)22(19(20)24)28(25,26)16-8-6-5-7-9-16/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate?
[1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate has a molecular weight of 466.35 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-bromo-3-butyl-2-oxoindol-3-yl] acetate is sourced from PubChem (CID 146458839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).