2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid

C20H19FN4O5S — CID 19032831

IUPAC2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C(Cn2ccnc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H19FN4O5S/c21-15-3-7-17(8-4-15)31(29,30)24-18(12-25-10-9-22-13-25)20(28)23-16-5-1-14(2-6-16)11-19(26)27/h1-10,13,18,24H,11-12H2,(H,23,28)(H,26,27)
InChIKeyANWALAFGKOOPND-UHFFFAOYSA-N
MW446.46 g/mol
LogP1.64
Rot. Bonds9

About 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid

2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid (PubChem CID 19032831) has the molecular formula C20H19FN4O5S and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid
PubChem CID19032831
Molecular FormulaC20H19FN4O5S
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C(Cn2ccnc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H19FN4O5S/c21-15-3-7-17(8-4-15)31(29,30)24-18(12-25-10-9-22-13-25)20(28)23-16-5-1-14(2-6-16)11-19(26)27/h1-10,13,18,24H,11-12H2,(H,23,28)(H,26,27)
InChIKeyANWALAFGKOOPND-UHFFFAOYSA-N
XLogP1.64
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid
CID 54081106
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
6-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]hexanoic acid
CID 19032816
5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride
CID 19032788
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetic acid
CID 672063
7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride
CID 19032894
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
N-(4-butylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499174
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833
2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 19032889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid (CID 19032831) is 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)C(Cn2ccnc2)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid?
The InChIKey is ANWALAFGKOOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S/c21-15-3-7-17(8-4-15)31(29,30)24-18(12-25-10-9-22-13-25)20(28)23-16-5-1-14(2-6-16)11-19(26)27/h1-10,13,18,24H,11-12H2,(H,23,28)(H,26,27).
What are the key properties of 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid?
2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid has a molecular weight of 446.46 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 19032831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).