1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one

C17H15BrN2O3S — CID 23875472

IUPAC1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one
SMILESO=C1c2ccccc2C2N1CCCN2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H15BrN2O3S/c18-14-8-3-4-9-15(14)24(22,23)20-11-5-10-19-16(20)12-6-1-2-7-13(12)17(19)21/h1-4,6-9,16H,5,10-11H2
InChIKeyOXEBBZAVUCYSRI-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.00
Rot. Bonds2

About 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one

1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one (PubChem CID 23875472) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one
PubChem CID23875472
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one
SMILESO=C1c2ccccc2C2N1CCCN2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H15BrN2O3S/c18-14-8-3-4-9-15(14)24(22,23)20-11-5-10-19-16(20)12-6-1-2-7-13(12)17(19)21/h1-4,6-9,16H,5,10-11H2
InChIKeyOXEBBZAVUCYSRI-UHFFFAOYSA-N
XLogP3.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one (CID 23875472) is 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one is O=C1c2ccccc2C2N1CCCN2S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
The InChIKey is OXEBBZAVUCYSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c18-14-8-3-4-9-15(14)24(22,23)20-11-5-10-19-16(20)12-6-1-2-7-13(12)17(19)21/h1-4,6-9,16H,5,10-11H2.
What are the key properties of 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one has a molecular weight of 407.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one is sourced from PubChem (CID 23875472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).