N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide

C21H20N4O4S — CID 98165016

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)n1
InChIInChI=1S/C21H20N4O4S/c1-11-9-12(2)23-21(22-11)24-30(28,29)16-7-5-15(6-8-16)25-19(26)17-13-3-4-14(10-13)18(17)20(25)27/h3-9,13-14,17-18H,10H2,1-2H3,(H,22,23,24)/t13-,14-,17+,18+/m1/s1
InChIKeyXDOKJIOIPZURBB-KNCCTNLNSA-N
MW424.48 g/mol
LogP2.21
Rot. Bonds4

About N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (PubChem CID 98165016) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
PubChem CID98165016
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)n1
InChIInChI=1S/C21H20N4O4S/c1-11-9-12(2)23-21(22-11)24-30(28,29)16-7-5-15(6-8-16)25-19(26)17-13-3-4-14(10-13)18(17)20(25)27/h3-9,13-14,17-18H,10H2,1-2H3,(H,22,23,24)/t13-,14-,17+,18+/m1/s1
InChIKeyXDOKJIOIPZURBB-KNCCTNLNSA-N
XLogP2.21
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (CID 98165016) is N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The InChIKey is XDOKJIOIPZURBB-KNCCTNLNSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-11-9-12(2)23-21(22-11)24-30(28,29)16-7-5-15(6-8-16)25-19(26)17-13-3-4-14(10-13)18(17)20(25)27/h3-9,13-14,17-18H,10H2,1-2H3,(H,22,23,24)/t13-,14-,17+,18+/m1/s1.
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is sourced from PubChem (CID 98165016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).