ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate

C17H27NO4S — CID 55855485

IUPACethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-6-12-18(13-16(19)22-7-2)23(20,21)15-10-8-14(9-11-15)17(3,4)5/h8-11H,6-7,12-13H2,1-5H3
InChIKeySHOCDEAEKHPTDR-UHFFFAOYSA-N
MW341.47 g/mol
LogP2.95
Rot. Bonds7

About ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate

ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate (PubChem CID 55855485) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
PubChem CID55855485
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Nameethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-6-12-18(13-16(19)22-7-2)23(20,21)15-10-8-14(9-11-15)17(3,4)5/h8-11H,6-7,12-13H2,1-5H3
InChIKeySHOCDEAEKHPTDR-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 55854831
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
ethyl 2-[propyl(1H-pyrazol-4-ylsulfonyl)amino]acetate
CID 61008222
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
CID 100675052
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
ethyl 4-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)sulfamoyl]benzoate
CID 55729104
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate (CID 55855485) is ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate?
The InChIKey is SHOCDEAEKHPTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-6-12-18(13-16(19)22-7-2)23(20,21)15-10-8-14(9-11-15)17(3,4)5/h8-11H,6-7,12-13H2,1-5H3.
What are the key properties of ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate?
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate has a molecular weight of 341.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 55855485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).