anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate

C21H28N2O6S — CID 174389227

IUPACanisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate
SMILESC=CCS(=O)(=O)N(Cc1ccccc1N)C(CO)C(=O)OC.COc1ccccc1
InChIInChI=1S/C14H20N2O5S.C7H8O/c1-3-8-22(19,20)16(13(10-17)14(18)21-2)9-11-6-4-5-7-12(11)15;1-8-7-5-3-2-4-6-7/h3-7,13,17H,1,8-10,15H2,2H3;2-6H,1H3
InChIKeyIEJBPQPBZOBFIA-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.82
Rot. Bonds9

About anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate

anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate (PubChem CID 174389227) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameanisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate
PubChem CID174389227
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Nameanisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate
SMILESC=CCS(=O)(=O)N(Cc1ccccc1N)C(CO)C(=O)OC.COc1ccccc1
InChIInChI=1S/C14H20N2O5S.C7H8O/c1-3-8-22(19,20)16(13(10-17)14(18)21-2)9-11-6-4-5-7-12(11)15;1-8-7-5-3-2-4-6-7/h3-7,13,17H,1,8-10,15H2,2H3;2-6H,1H3
InChIKeyIEJBPQPBZOBFIA-UHFFFAOYSA-N
XLogP1.82
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate?
The IUPAC name of anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate (CID 174389227) is anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate is C=CCS(=O)(=O)N(Cc1ccccc1N)C(CO)C(=O)OC.COc1ccccc1.
What is the InChIKey of anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate?
The InChIKey is IEJBPQPBZOBFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S.C7H8O/c1-3-8-22(19,20)16(13(10-17)14(18)21-2)9-11-6-4-5-7-12(11)15;1-8-7-5-3-2-4-6-7/h3-7,13,17H,1,8-10,15H2,2H3;2-6H,1H3.
What are the key properties of anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate?
anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate has a molecular weight of 436.53 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 174389227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).