2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid

C16H11ClF5NO4S — CID 23645774

IUPAC2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H11ClF5NO4S/c1-7(16(24)25)23(6-8-4-2-3-5-9(8)17)28(26,27)15-13(21)11(19)10(18)12(20)14(15)22/h2-5,7H,6H2,1H3,(H,24,25)
InChIKeyCMYAQQLRJGHOQO-UHFFFAOYSA-N
MW443.78 g/mol
LogP3.70
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid (PubChem CID 23645774) has the molecular formula C16H11ClF5NO4S and a molecular weight of 443.78 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
PubChem CID23645774
Molecular FormulaC16H11ClF5NO4S
Molecular Weight443.78 g/mol
Exact Mass443.00
IUPAC Name2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H11ClF5NO4S/c1-7(16(24)25)23(6-8-4-2-3-5-9(8)17)28(26,27)15-13(21)11(19)10(18)12(20)14(15)22/h2-5,7H,6H2,1H3,(H,24,25)
InChIKeyCMYAQQLRJGHOQO-UHFFFAOYSA-N
XLogP3.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Hydroxamate 44
CID 10027203
Carboxylic acid deriv. A22
CID 23645775
Carboxylic acid deriv. A2
CID 23645755
Carboxylic acid deriv. A4
CID 23645757
Carboxylic acid deriv. A5
CID 23645758
Carboxylic acid deriv. C1
CID 23645817
N-4-Toluenesulfonylureido-N-2-chlorobenzyl-L-alanine
CID 23645819
3-(N-benzyl4-chloro-2-fluorobenzenesulfonamido)propanoic acid
CID 2443733
(R)-2-(N-benzyl-4-fluorophenylsulphonamido)-3-methylbutanoic acid
CID 23655713
2-(N-benzyl4-chlorobenzenesulfonamido)acetic acid
CID 1353981
Carboxylic acid deriv. A9
CID 23645762
Carboxylic acid deriv. A3
CID 23645756

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid (CID 23645774) is 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is CMYAQQLRJGHOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5NO4S/c1-7(16(24)25)23(6-8-4-2-3-5-9(8)17)28(26,27)15-13(21)11(19)10(18)12(20)14(15)22/h2-5,7H,6H2,1H3,(H,24,25).
What are the key properties of 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 443.78 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 23645774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).