ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate

C14H19F2NO6S2 — CID 100675052

IUPACethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H19F2NO6S2/c1-3-9-17(10-13(18)23-4-2)25(21,22)12-8-6-5-7-11(12)24(19,20)14(15)16/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyPJJJKXHQIYPTHC-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.65
Rot. Bonds9

About ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate

ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate (PubChem CID 100675052) has the molecular formula C14H19F2NO6S2 and a molecular weight of 399.44 g/mol. Its IUPAC name is ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
PubChem CID100675052
Molecular FormulaC14H19F2NO6S2
Molecular Weight399.44 g/mol
Exact Mass399.06
IUPAC Nameethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H19F2NO6S2/c1-3-9-17(10-13(18)23-4-2)25(21,22)12-8-6-5-7-11(12)24(19,20)14(15)16/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyPJJJKXHQIYPTHC-UHFFFAOYSA-N
XLogP1.65
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
ethyl 2-[2-methylpropyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55663353
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
ethyl 2-[(8-methylquinolin-5-yl)sulfonyl-propylamino]acetate
CID 52708492
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
ethyl 2-(N-propyl-2-sulfamoylanilino)acetate
CID 62007209
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[(2,6-difluorophenyl)sulfonyl-ethylamino]acetate
CID 61012274
ethyl 2-[propyl(1H-pyrazol-4-ylsulfonyl)amino]acetate
CID 61008222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate (CID 100675052) is ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate?
The InChIKey is PJJJKXHQIYPTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO6S2/c1-3-9-17(10-13(18)23-4-2)25(21,22)12-8-6-5-7-11(12)24(19,20)14(15)16/h5-8,14H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate?
ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate has a molecular weight of 399.44 g/mol, XLogP of 1.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate is sourced from PubChem (CID 100675052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).