2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid

C15H13BrFNO4S — CID 59051605

IUPAC2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFNO4S/c16-12-6-7-14(13(17)8-12)23(21,22)18(10-15(19)20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyUOVAGFFMNAKXCJ-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.86
Rot. Bonds6

About 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid

2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid (PubChem CID 59051605) has the molecular formula C15H13BrFNO4S and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid
PubChem CID59051605
Molecular FormulaC15H13BrFNO4S
Molecular Weight402.24 g/mol
Exact Mass400.97
IUPAC Name2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFNO4S/c16-12-6-7-14(13(17)8-12)23(21,22)18(10-15(19)20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyUOVAGFFMNAKXCJ-UHFFFAOYSA-N
XLogP2.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid (CID 59051605) is 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid?
The InChIKey is UOVAGFFMNAKXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO4S/c16-12-6-7-14(13(17)8-12)23(21,22)18(10-15(19)20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid?
2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid has a molecular weight of 402.24 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 59051605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).