methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

C9H16F3NO4S — CID 64584751

IUPACmethyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCCS(=O)(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-3-6-18(15,16)13(7-9(10,11)12)5-4-8(14)17-2/h3-7H2,1-2H3
InChIKeySNGQJBASUIWLOC-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.15
Rot. Bonds7

About methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 64584751) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID64584751
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Namemethyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCCS(=O)(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-3-6-18(15,16)13(7-9(10,11)12)5-4-8(14)17-2/h3-7H2,1-2H3
InChIKeySNGQJBASUIWLOC-UHFFFAOYSA-N
XLogP1.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Perfluorobutanesulfonamido betaine carboxylate
CID 138394450
2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 54876265
Methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54877283
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
Methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 54952486
Methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011178
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951440
3-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951576
3-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951585
2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951737

Frequently Asked Questions

What is the IUPAC name of methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 64584751) is methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is CCCS(=O)(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is SNGQJBASUIWLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-3-6-18(15,16)13(7-9(10,11)12)5-4-8(14)17-2/h3-7H2,1-2H3.
What are the key properties of methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 291.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 64584751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).