2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

C16H15BrFNO4S — CID 59051477

IUPAC2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO4S/c17-13-6-7-15(14(18)10-13)24(22,23)19(11-16(20)21)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyUQZBDKRXTNEKFI-UHFFFAOYSA-N
MW416.27 g/mol
LogP2.91
Rot. Bonds7

About 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (PubChem CID 59051477) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
PubChem CID59051477
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO4S/c17-13-6-7-15(14(18)10-13)24(22,23)19(11-16(20)21)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyUQZBDKRXTNEKFI-UHFFFAOYSA-N
XLogP2.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (CID 59051477) is 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The InChIKey is UQZBDKRXTNEKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c17-13-6-7-15(14(18)10-13)24(22,23)19(11-16(20)21)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid has a molecular weight of 416.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 59051477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).