2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid

C23H21FN2O6S — CID 54081106

IUPAC2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C(COc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O6S/c24-17-8-12-20(13-9-17)33(30,31)26-21(15-32-19-4-2-1-3-5-19)23(29)25-18-10-6-16(7-11-18)14-22(27)28/h1-13,21,26H,14-15H2,(H,25,29)(H,27,28)
InChIKeyMNEFGQMSIQUZCY-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.82
Rot. Bonds10

About 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid

2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid (PubChem CID 54081106) has the molecular formula C23H21FN2O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid
PubChem CID54081106
Molecular FormulaC23H21FN2O6S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C(COc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O6S/c24-17-8-12-20(13-9-17)33(30,31)26-21(15-32-19-4-2-1-3-5-19)23(29)25-18-10-6-16(7-11-18)14-22(27)28/h1-13,21,26H,14-15H2,(H,25,29)(H,27,28)
InChIKeyMNEFGQMSIQUZCY-UHFFFAOYSA-N
XLogP2.82
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid
CID 19032831
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetic acid
CID 672063
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
N-(4-butylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499174
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid (CID 54081106) is 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)C(COc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid?
The InChIKey is MNEFGQMSIQUZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S/c24-17-8-12-20(13-9-17)33(30,31)26-21(15-32-19-4-2-1-3-5-19)23(29)25-18-10-6-16(7-11-18)14-22(27)28/h1-13,21,26H,14-15H2,(H,25,29)(H,27,28).
What are the key properties of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid?
2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid has a molecular weight of 472.49 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 54081106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).