methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H21NO4S — CID 73154403

IUPACmethyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC#CCN(C1C2C=CC(C2)C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-4-11-20(25(22,23)16-9-5-13(2)6-10-16)18-15-8-7-14(12-15)17(18)19(21)24-3/h1,5-10,14-15,17-18H,11-12H2,2-3H3
InChIKeySNNMFDDOJUOODE-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 73154403) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID73154403
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC#CCN(C1C2C=CC(C2)C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-4-11-20(25(22,23)16-9-5-13(2)6-10-16)18-15-8-7-14(12-15)17(18)19(21)24-3/h1,5-10,14-15,17-18H,11-12H2,2-3H3
InChIKeySNNMFDDOJUOODE-UHFFFAOYSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 73154403) is methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is C#CCN(C1C2C=CC(C2)C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SNNMFDDOJUOODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-4-11-20(25(22,23)16-9-5-13(2)6-10-16)18-15-8-7-14(12-15)17(18)19(21)24-3/h1,5-10,14-15,17-18H,11-12H2,2-3H3.
What are the key properties of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 73154403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).