1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate

C9H17NO4S — CID 139973125

IUPAC1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CNS(=O)(=O)CC
InChIInChI=1S/C9H17NO4S/c1-5-15(12,13)10-6-8(4)14-9(11)7(2)3/h8,10H,2,5-6H2,1,3-4H3
InChIKeyPPBQEFFPJWKMFQ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.43
Rot. Bonds6

About 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate

1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate (PubChem CID 139973125) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
PubChem CID139973125
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CNS(=O)(=O)CC
InChIInChI=1S/C9H17NO4S/c1-5-15(12,13)10-6-8(4)14-9(11)7(2)3/h8,10H,2,5-6H2,1,3-4H3
InChIKeyPPBQEFFPJWKMFQ-UHFFFAOYSA-N
XLogP0.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate (CID 139973125) is 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CNS(=O)(=O)CC.
What is the InChIKey of 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is PPBQEFFPJWKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-5-15(12,13)10-6-8(4)14-9(11)7(2)3/h8,10H,2,5-6H2,1,3-4H3.
What are the key properties of 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate?
1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 235.30 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 139973125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).