methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C23H25NO5S — CID 68817321

IUPACmethyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NCS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO5S/c1-28-23(25)21-17-7-8-18(13-17)22(21)24-15-30(26,27)20-11-9-19(10-12-20)29-14-16-5-3-2-4-6-16/h2-12,17-18,21-22,24H,13-15H2,1H3
InChIKeyALHWKWWNRXOLPJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.95
Rot. Bonds8

About methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 68817321) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID68817321
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Namemethyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NCS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO5S/c1-28-23(25)21-17-7-8-18(13-17)22(21)24-15-30(26,27)20-11-9-19(10-12-20)29-14-16-5-3-2-4-6-16/h2-12,17-18,21-22,24H,13-15H2,1H3
InChIKeyALHWKWWNRXOLPJ-UHFFFAOYSA-N
XLogP2.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68816967
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
CID 140602784
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339568
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 68817321) is methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C2C=CC(C2)C1NCS(=O)(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ALHWKWWNRXOLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-28-23(25)21-17-7-8-18(13-17)22(21)24-15-30(26,27)20-11-9-19(10-12-20)29-14-16-5-3-2-4-6-16/h2-12,17-18,21-22,24H,13-15H2,1H3.
What are the key properties of methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 68817321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).