2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid

C14H11ClF9NO4S — CID 23645757

IUPAC2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11ClF9NO4S/c1-7(10(26)27)25(6-8-4-2-3-5-9(8)15)30(28,29)14(23,24)12(18,19)11(16,17)13(20,21)22/h2-5,7H,6H2,1H3,(H,26,27)
InChIKeyFCSMTOMUTXJZTE-UHFFFAOYSA-N
MW495.75 g/mol
LogP4.37
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid

2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid (PubChem CID 23645757) has the molecular formula C14H11ClF9NO4S and a molecular weight of 495.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid
PubChem CID23645757
Molecular FormulaC14H11ClF9NO4S
Molecular Weight495.75 g/mol
Exact Mass495.00
IUPAC Name2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11ClF9NO4S/c1-7(10(26)27)25(6-8-4-2-3-5-9(8)15)30(28,29)14(23,24)12(18,19)11(16,17)13(20,21)22/h2-5,7H,6H2,1H3,(H,26,27)
InChIKeyFCSMTOMUTXJZTE-UHFFFAOYSA-N
XLogP4.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic 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

Hydroxamate 43
CID 23645537
Carboxylic acid deriv. A21
CID 23645774
Carboxylic acid deriv. A22
CID 23645775
Carboxylic acid deriv. A2
CID 23645755
Carboxylic acid deriv. A5
CID 23645758
Carboxylic acid deriv. A9
CID 23645762
Carboxylic acid deriv. A3
CID 23645756
Carboxylic acid deriv. A13
CID 23645766
Carboxylic acid deriv. A1
CID 23645754
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
Carboxylic acid deriv. A7
CID 23645760
Carboxylic acid deriv. A8
CID 23645761

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid (CID 23645757) is 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
The InChIKey is FCSMTOMUTXJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF9NO4S/c1-7(10(26)27)25(6-8-4-2-3-5-9(8)15)30(28,29)14(23,24)12(18,19)11(16,17)13(20,21)22/h2-5,7H,6H2,1H3,(H,26,27).
What are the key properties of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid has a molecular weight of 495.75 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 23645757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).