methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H25NO4S — CID 73154405

IUPACmethyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCN(C1C2C=CC(C2)C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-5-12-21(26(23,24)17-10-6-14(2)7-11-17)19-16-9-8-15(13-16)18(19)20(22)25-3/h4,6-11,15-16,18-19H,1,5,12-13H2,2-3H3
InChIKeyZMDGDXKDISHAKQ-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.93
Rot. Bonds7

About methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 73154405) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID73154405
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCN(C1C2C=CC(C2)C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-5-12-21(26(23,24)17-10-6-14(2)7-11-17)19-16-9-8-15(13-16)18(19)20(22)25-3/h4,6-11,15-16,18-19H,1,5,12-13H2,2-3H3
InChIKeyZMDGDXKDISHAKQ-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 73154405) is methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCCN(C1C2C=CC(C2)C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZMDGDXKDISHAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-4-5-12-21(26(23,24)17-10-6-14(2)7-11-17)19-16-9-8-15(13-16)18(19)20(22)25-3/h4,6-11,15-16,18-19H,1,5,12-13H2,2-3H3.
What are the key properties of methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 73154405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).