2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid

C10H19F3N2O4S — CID 103241571

IUPAC2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CCCNCC(C(=O)O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H19F3N2O4S/c1-3-15(20(2,18)19)6-4-5-14-7-8(9(16)17)10(11,12)13/h8,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyIZGZLQHDVVPRGM-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.51
Rot. Bonds9

About 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103241571) has the molecular formula C10H19F3N2O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103241571
Molecular FormulaC10H19F3N2O4S
Molecular Weight320.33 g/mol
Exact Mass320.10
IUPAC Name2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CCCNCC(C(=O)O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H19F3N2O4S/c1-3-15(20(2,18)19)6-4-5-14-7-8(9(16)17)10(11,12)13/h8,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyIZGZLQHDVVPRGM-UHFFFAOYSA-N
XLogP0.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

PFSMbtB n=3
CID 139594618
Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide
CID 139595456
PFSMbtB n=5
CID 139596417
N-carboxyethyl dimethyl ammonio propyl perfluoroethane sulfonamide
CID 163324121
N-carboxyethyl dimethyl ammonio propyl perfluoromethane sulfonamide
CID 163324122
3,3,3-Trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid
CID 103239021
3,3,3-Trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid
CID 103239412
3,3,3-Trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid
CID 103256272
3,3,3-Trifluoro-2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]propanoic acid
CID 113794248
3,3,3-Trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid
CID 114175666
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropanoic acid
CID 114805975
Dimethyl ammoniopropyl perfluorobutane sulfonamido propanoic acid
CID 162420439

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 103241571) is 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid is CCN(CCCNCC(C(=O)O)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is IZGZLQHDVVPRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O4S/c1-3-15(20(2,18)19)6-4-5-14-7-8(9(16)17)10(11,12)13/h8,14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 320.33 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103241571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).