N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

C24H30N4O5S — CID 157049395

IUPACN-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCc2ccnc(n2)CCCNC(=O)C1=O
InChIInChI=1S/C24H30N4O5S/c1-16(2)22(28-34(32,33)19-7-4-3-5-8-19)20(29)15-17-10-11-18-12-14-25-21(27-18)9-6-13-26-24(31)23(17)30/h3-5,7-8,12,14,16-17,22,28H,6,9-11,13,15H2,1-2H3,(H,26,31)
InChIKeyAAAFRVIDMLRUDG-UHFFFAOYSA-N
MW486.59 g/mol
LogP1.62
Rot. Bonds7

About N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (PubChem CID 157049395) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
PubChem CID157049395
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC NameN-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCc2ccnc(n2)CCCNC(=O)C1=O
InChIInChI=1S/C24H30N4O5S/c1-16(2)22(28-34(32,33)19-7-4-3-5-8-19)20(29)15-17-10-11-18-12-14-25-21(27-18)9-6-13-26-24(31)23(17)30/h3-5,7-8,12,14,16-17,22,28H,6,9-11,13,15H2,1-2H3,(H,26,31)
InChIKeyAAAFRVIDMLRUDG-UHFFFAOYSA-N
XLogP1.62
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (CID 157049395) is N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCc2ccnc(n2)CCCNC(=O)C1=O.
What is the InChIKey of N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The InChIKey is AAAFRVIDMLRUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-16(2)22(28-34(32,33)19-7-4-3-5-8-19)20(29)15-17-10-11-18-12-14-25-21(27-18)9-6-13-26-24(31)23(17)30/h3-5,7-8,12,14,16-17,22,28H,6,9-11,13,15H2,1-2H3,(H,26,31).
What are the key properties of N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide has a molecular weight of 486.59 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 157049395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).