ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate

C13H17F2NO4S — CID 61008684

IUPACethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4S/c1-3-7-16(9-13(17)20-4-2)21(18,19)12-8-10(14)5-6-11(12)15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyGECSTDNMDHHNIL-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.93
Rot. Bonds7

About ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate

ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate (PubChem CID 61008684) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
PubChem CID61008684
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Nameethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4S/c1-3-7-16(9-13(17)20-4-2)21(18,19)12-8-10(14)5-6-11(12)15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyGECSTDNMDHHNIL-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-difluorophenyl)sulfonyl-propylamino]-N-(2-methylphenyl)acetamide
CID 40746083
ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
CID 100675052
N-(2,2-difluoroethyl)-2,5-difluoro-N-propylbenzenesulfonamide
CID 60607549
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
2-[butyl-(5-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 47064825
methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate
CID 79899489
N-butyl-2-[[2-(butylamino)-2-oxoethyl]-(2,5-difluorophenyl)sulfonylamino]acetamide
CID 18289830
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[(2,6-difluorophenyl)sulfonyl-ethylamino]acetate
CID 61012274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate (CID 61008684) is ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate?
The InChIKey is GECSTDNMDHHNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-3-7-16(9-13(17)20-4-2)21(18,19)12-8-10(14)5-6-11(12)15/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate?
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate has a molecular weight of 321.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 61008684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).