2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid

C9H16F3NO4S — CID 60952168

IUPAC2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-3-7(4-2)13(6-9(10,11)12)18(16,17)5-8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyBKIMCLDZGVBRGD-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.45
Rot. Bonds7

About 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid

2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (PubChem CID 60952168) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
PubChem CID60952168
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-3-7(4-2)13(6-9(10,11)12)18(16,17)5-8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyBKIMCLDZGVBRGD-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 54876265
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
2-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55011179
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962
2-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60950539
3-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60950822
2-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60950823
3-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951175
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951431

Frequently Asked Questions

What is the IUPAC name of 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (CID 60952168) is 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is CCC(CC)N(CC(F)(F)F)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The InChIKey is BKIMCLDZGVBRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-3-7(4-2)13(6-9(10,11)12)18(16,17)5-8(14)15/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid has a molecular weight of 291.29 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is sourced from PubChem (CID 60952168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).