benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate

C21H20N4O5S — CID 10917182

IUPACbenzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate
SMILESCc1ccc(S(=O)(=O)N2N=N[C@@H]3[C@H]2[C@@H]2C[C@H]3C(=O)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O5S/c1-13-7-9-15(10-8-13)31(28,29)25-19-17-11-16(18(19)22-23-25)20(26)24(17)21(27)30-12-14-5-3-2-4-6-14/h2-10,16-19H,11-12H2,1H3/t16-,17+,18+,19-/m1/s1
InChIKeyACWAYTHCQLLBRW-YDZRNGNQSA-N
MW440.48 g/mol
LogP2.67
Rot. Bonds4

About benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate

benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate (PubChem CID 10917182) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate
PubChem CID10917182
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Namebenzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate
SMILESCc1ccc(S(=O)(=O)N2N=N[C@@H]3[C@H]2[C@@H]2C[C@H]3C(=O)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O5S/c1-13-7-9-15(10-8-13)31(28,29)25-19-17-11-16(18(19)22-23-25)20(26)24(17)21(27)30-12-14-5-3-2-4-6-14/h2-10,16-19H,11-12H2,1H3/t16-,17+,18+,19-/m1/s1
InChIKeyACWAYTHCQLLBRW-YDZRNGNQSA-N
XLogP2.67
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate with MolForge

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Related Compounds

benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate
CID 101062982
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate
CID 12041292
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate
CID 102122697
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate (CID 10917182) is benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate is Cc1ccc(S(=O)(=O)N2N=N[C@@H]3[C@H]2[C@@H]2C[C@H]3C(=O)N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate?
The InChIKey is ACWAYTHCQLLBRW-YDZRNGNQSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-13-7-9-15(10-8-13)31(28,29)25-19-17-11-16(18(19)22-23-25)20(26)24(17)21(27)30-12-14-5-3-2-4-6-14/h2-10,16-19H,11-12H2,1H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate?
benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate is sourced from PubChem (CID 10917182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).