3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid

C20H22FN3O7S2 — CID 42931166

IUPAC3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O7S2/c21-14-3-7-17(8-4-14)33(30,31)24-13-1-2-18(24)20(27)23-15-5-9-16(10-6-15)32(28,29)22-12-11-19(25)26/h3-10,18,22H,1-2,11-13H2,(H,23,27)(H,25,26)
InChIKeyFKAYWBVAIKEHSH-UHFFFAOYSA-N
MW499.54 g/mol
LogP1.37
Rot. Bonds9

About 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid

3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid (PubChem CID 42931166) has the molecular formula C20H22FN3O7S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid
PubChem CID42931166
Molecular FormulaC20H22FN3O7S2
Molecular Weight499.54 g/mol
Exact Mass499.09
IUPAC Name3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O7S2/c21-14-3-7-17(8-4-14)33(30,31)24-13-1-2-18(24)20(27)23-15-5-9-16(10-6-15)32(28,29)22-12-11-19(25)26/h3-10,18,22H,1-2,11-13H2,(H,23,27)(H,25,26)
InChIKeyFKAYWBVAIKEHSH-UHFFFAOYSA-N
XLogP1.37
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2R)-N-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865501
(2R)-1-(4-fluorophenyl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 40797428
1-(4-fluorophenyl)sulfonyl-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 43050515
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2R)-1-(benzenesulfonyl)-N'-(4-fluorophenyl)pyrrolidine-2-carbohydrazide
CID 51935537
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid (CID 42931166) is 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is FKAYWBVAIKEHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O7S2/c21-14-3-7-17(8-4-14)33(30,31)24-13-1-2-18(24)20(27)23-15-5-9-16(10-6-15)32(28,29)22-12-11-19(25)26/h3-10,18,22H,1-2,11-13H2,(H,23,27)(H,25,26).
What are the key properties of 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid?
3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 499.54 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 42931166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).