tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate

C16H23NO4S — CID 15408050

IUPACtert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-6-11-17(12-15(18)21-16(3,4)5)22(19,20)14-9-7-13(2)8-10-14/h6-10H,1,11-12H2,2-5H3
InChIKeyKCDKKJPSQFIHJJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.51
Rot. Bonds6

About tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate

tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 15408050) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
PubChem CID15408050
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nametert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-6-11-17(12-15(18)21-16(3,4)5)22(19,20)14-9-7-13(2)8-10-14/h6-10H,1,11-12H2,2-5H3
InChIKeyKCDKKJPSQFIHJJ-UHFFFAOYSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.51
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 tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate (CID 15408050) is tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is KCDKKJPSQFIHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-6-11-17(12-15(18)21-16(3,4)5)22(19,20)14-9-7-13(2)8-10-14/h6-10H,1,11-12H2,2-5H3.
What are the key properties of tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 325.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 15408050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).