2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid

C24H22F2N2O8S2 — CID 154653250

IUPAC2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O8S2/c25-19-5-9-21(10-6-19)37(33,34)27(15-23(29)30)13-17-3-1-2-4-18(17)14-28(16-24(31)32)38(35,36)22-11-7-20(26)8-12-22/h1-12H,13-16H2,(H,29,30)(H,31,32)
InChIKeyIUGWSQPIRIDFPP-UHFFFAOYSA-N
MW568.58 g/mol
LogP2.52
Rot. Bonds12

About 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid

2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid (PubChem CID 154653250) has the molecular formula C24H22F2N2O8S2 and a molecular weight of 568.58 g/mol. Its IUPAC name is 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid
PubChem CID154653250
Molecular FormulaC24H22F2N2O8S2
Molecular Weight568.58 g/mol
Exact Mass568.08
IUPAC Name2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O8S2/c25-19-5-9-21(10-6-19)37(33,34)27(15-23(29)30)13-17-3-1-2-4-18(17)14-28(16-24(31)32)38(35,36)22-11-7-20(26)8-12-22/h1-12H,13-16H2,(H,29,30)(H,31,32)
InChIKeyIUGWSQPIRIDFPP-UHFFFAOYSA-N
XLogP2.52
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid (CID 154653250) is 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid?
The InChIKey is IUGWSQPIRIDFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O8S2/c25-19-5-9-21(10-6-19)37(33,34)27(15-23(29)30)13-17-3-1-2-4-18(17)14-28(16-24(31)32)38(35,36)22-11-7-20(26)8-12-22/h1-12H,13-16H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid?
2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid has a molecular weight of 568.58 g/mol, XLogP of 2.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 154653250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).