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

C21H20N4O6S — CID 98145604

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)nc(OC)n1
InChIInChI=1S/C21H20N4O6S/c1-30-16-10-15(22-21(23-16)31-2)24-32(28,29)14-7-5-13(6-8-14)25-19(26)17-11-3-4-12(9-11)18(17)20(25)27/h3-8,10-12,17-18H,9H2,1-2H3,(H,22,23,24)/t11-,12-,17-,18+/m0/s1
InChIKeyILLWYXGGGZFRGY-GNTOHDJUSA-N
MW456.48 g/mol
LogP1.61
Rot. Bonds6

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (PubChem CID 98145604) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
PubChem CID98145604
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)nc(OC)n1
InChIInChI=1S/C21H20N4O6S/c1-30-16-10-15(22-21(23-16)31-2)24-32(28,29)14-7-5-13(6-8-14)25-19(26)17-11-3-4-12(9-11)18(17)20(25)27/h3-8,10-12,17-18H,9H2,1-2H3,(H,22,23,24)/t11-,12-,17-,18+/m0/s1
InChIKeyILLWYXGGGZFRGY-GNTOHDJUSA-N
XLogP1.61
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 1270850
N-(2,6-dimethoxypyrimidin-4-yl)-4-(2,5-dioxopyrrol-1-yl)benzenesulfonamide
CID 1116833
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
N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
CID 124712071
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
CID 58295091
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide
CID 98083738
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide;silver
CID 118386705
trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid
CID 121232505
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (CID 98145604) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The InChIKey is ILLWYXGGGZFRGY-GNTOHDJUSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-30-16-10-15(22-21(23-16)31-2)24-32(28,29)14-7-5-13(6-8-14)25-19(26)17-11-3-4-12(9-11)18(17)20(25)27/h3-8,10-12,17-18H,9H2,1-2H3,(H,22,23,24)/t11-,12-,17-,18+/m0/s1.
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide has a molecular weight of 456.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is sourced from PubChem (CID 98145604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).