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

C9H15ClF3NO4S — CID 54877283

IUPACmethyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H15ClF3NO4S/c1-18-8(15)3-5-14(7-9(11,12)13)19(16,17)6-2-4-10/h2-7H2,1H3
InChIKeyQMSGEFFDNANAFC-UHFFFAOYSA-N
MW325.74 g/mol
LogP1.37
Rot. Bonds8

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

methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 54877283) has the molecular formula C9H15ClF3NO4S and a molecular weight of 325.74 g/mol. Its IUPAC name is methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID54877283
Molecular FormulaC9H15ClF3NO4S
Molecular Weight325.74 g/mol
Exact Mass325.04
IUPAC Namemethyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H15ClF3NO4S/c1-18-8(15)3-5-14(7-9(11,12)13)19(16,17)6-2-4-10/h2-7H2,1H3
InChIKeyQMSGEFFDNANAFC-UHFFFAOYSA-N
XLogP1.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.74
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 55245830
2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951737
Methyl 3-[propan-2-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584560
Methyl 3-[ethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584749
Methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584751
Methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate
CID 79585473
Methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 82902715
Methyl 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 83059110
Methyl 3-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 113985658
Methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 116815358
Methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate
CID 54877149
Methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate
CID 60959198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 54877283) is methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCCCl.
What is the InChIKey of methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is QMSGEFFDNANAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO4S/c1-18-8(15)3-5-14(7-9(11,12)13)19(16,17)6-2-4-10/h2-7H2,1H3.
What are the key properties of methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 325.74 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 54877283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).