4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

C24H21N5O5S2 — CID 46764391

IUPAC4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESO=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C24H21N5O5S2/c30-22(27-18-10-12-19(13-11-18)35(31,32)28-24-25-14-4-15-26-24)9-3-16-29-20-7-1-5-17-6-2-8-21(23(17)20)36(29,33)34/h1-2,4-8,10-15H,3,9,16H2,(H,27,30)(H,25,26,28)
InChIKeyGFUVJNNWFJSUIZ-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.36
Rot. Bonds8

About 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 46764391) has the molecular formula C24H21N5O5S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
PubChem CID46764391
Molecular FormulaC24H21N5O5S2
Molecular Weight523.60 g/mol
Exact Mass523.10
IUPAC Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESO=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C24H21N5O5S2/c30-22(27-18-10-12-19(13-11-18)35(31,32)28-24-25-14-4-15-26-24)9-3-16-29-20-7-1-5-17-6-2-8-21(23(17)20)36(29,33)34/h1-2,4-8,10-15H,3,9,16H2,(H,27,30)(H,25,26,28)
InChIKeyGFUVJNNWFJSUIZ-UHFFFAOYSA-N
XLogP3.36
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (CID 46764391) is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The InChIKey is GFUVJNNWFJSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S2/c30-22(27-18-10-12-19(13-11-18)35(31,32)28-24-25-14-4-15-26-24)9-3-16-29-20-7-1-5-17-6-2-8-21(23(17)20)36(29,33)34/h1-2,4-8,10-15H,3,9,16H2,(H,27,30)(H,25,26,28).
What are the key properties of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 523.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 46764391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).