methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate

C17H21NO4S — CID 85313648

IUPACmethyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCCC2CCC1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-12-6-9-14(10-7-12)23(20,21)18-13-4-3-5-15(17(19)22-2)16(18)11-8-13/h5-7,9-10,13,16H,3-4,8,11H2,1-2H3
InChIKeyPYHKKEVKMOCXGT-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.41
Rot. Bonds3

About methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate

methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate (PubChem CID 85313648) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
PubChem CID85313648
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCCC2CCC1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-12-6-9-14(10-7-12)23(20,21)18-13-4-3-5-15(17(19)22-2)16(18)11-8-13/h5-7,9-10,13,16H,3-4,8,11H2,1-2H3
InChIKeyPYHKKEVKMOCXGT-UHFFFAOYSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate
CID 25011448
methyl (E)-3-[2-[[(3S)-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]phenyl]prop-2-enoate
CID 42628467
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
Ethyl 2-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359121
Ethyl 2-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359146
Ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359176
Ethyl 1-(2-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359179
Ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359182

Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
The IUPAC name of methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate (CID 85313648) is methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate.
What is the SMILES notation for methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
The canonical SMILES for methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate is COC(=O)C1=CCCC2CCC1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
The InChIKey is PYHKKEVKMOCXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-12-6-9-14(10-7-12)23(20,21)18-13-4-3-5-15(17(19)22-2)16(18)11-8-13/h5-7,9-10,13,16H,3-4,8,11H2,1-2H3.
What are the key properties of methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate is sourced from PubChem (CID 85313648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).