3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one

C24H27N5O3S — CID 159176834

IUPAC3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4c5c(cccc5n3)C(=O)CN4)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-16(2)17-6-8-18(9-7-17)33(31,32)29-12-10-28(11-13-29)15-22-26-20-5-3-4-19-21(30)14-25-24(27-22)23(19)20/h3-9,16H,10-15H2,1-2H3,(H,25,26,27)
InChIKeyPWVKCXWTEHTQIJ-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.87
Rot. Bonds5

About 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one

3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one (PubChem CID 159176834) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one.

Molecular Properties

Compound Name3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
PubChem CID159176834
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4c5c(cccc5n3)C(=O)CN4)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-16(2)17-6-8-18(9-7-17)33(31,32)29-12-10-28(11-13-29)15-22-26-20-5-3-4-19-21(30)14-25-24(27-22)23(19)20/h3-9,16H,10-15H2,1-2H3,(H,25,26,27)
InChIKeyPWVKCXWTEHTQIJ-UHFFFAOYSA-N
XLogP2.87
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The IUPAC name of 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one (CID 159176834) is 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one.
What is the SMILES notation for 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The canonical SMILES for 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one is CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4c5c(cccc5n3)C(=O)CN4)CC2)cc1.
What is the InChIKey of 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The InChIKey is PWVKCXWTEHTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-16(2)17-6-8-18(9-7-17)33(31,32)29-12-10-28(11-13-29)15-22-26-20-5-3-4-19-21(30)14-25-24(27-22)23(19)20/h3-9,16H,10-15H2,1-2H3,(H,25,26,27).
What are the key properties of 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one has a molecular weight of 465.58 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one is sourced from PubChem (CID 159176834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).