dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate

C22H27NO6S — CID 102237142

IUPACdimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC1=C(CNS(=O)(=O)c2ccc(C)cc2)C(=C(C)C)C(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C22H27NO6S/c1-7-16-12-22(20(24)28-5,21(25)29-6)19(14(2)3)18(16)13-23-30(26,27)17-10-8-15(4)9-11-17/h7-11,23H,1,12-13H2,2-6H3
InChIKeyOXUKIVSFJZJZOX-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.83
Rot. Bonds7

About dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate

dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate (PubChem CID 102237142) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate
PubChem CID102237142
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Namedimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC1=C(CNS(=O)(=O)c2ccc(C)cc2)C(=C(C)C)C(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C22H27NO6S/c1-7-16-12-22(20(24)28-5,21(25)29-6)19(14(2)3)18(16)13-23-30(26,27)17-10-8-15(4)9-11-17/h7-11,23H,1,12-13H2,2-6H3
InChIKeyOXUKIVSFJZJZOX-UHFFFAOYSA-N
XLogP2.83
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-3-prop-2-enoxypropyl)-4-methylbenzenesulfonamide
CID 71419925
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate
CID 102087105
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
N-[(3-ethenylphenyl)methyl]-4-methylbenzenesulfonamide
CID 175348240
N-[2,2-bis(prop-2-enyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 156694376
(2R)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-prop-2-enoxypropanamide
CID 94782590
3-[(4-methylphenyl)sulfonylamino]-N,N-bis(prop-2-enyl)propanamide
CID 17154050
methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 24894847
methyl (2S)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 102392774
N-(2-methoxyethyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113053213
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate (CID 102237142) is dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate is C=CC1=C(CNS(=O)(=O)c2ccc(C)cc2)C(=C(C)C)C(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is OXUKIVSFJZJZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-7-16-12-22(20(24)28-5,21(25)29-6)19(14(2)3)18(16)13-23-30(26,27)17-10-8-15(4)9-11-17/h7-11,23H,1,12-13H2,2-6H3.
What are the key properties of dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate?
dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethenyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-propan-2-ylidenecyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 102237142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).