3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C24H25F3N6O5S — CID 67366014

IUPAC3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4nccn4C)cc3)C2=O)c1
InChIInChI=1S/C22H24N6O3S.C2HF3O2/c1-27-12-10-25-21(27)16-5-7-18(8-6-16)32(30,31)26-19-9-11-28(22(19)29)14-15-3-2-4-17(13-15)20(23)24;3-2(4,5)1(6)7/h2-8,10,12-13,19,26H,9,11,14H2,1H3,(H3,23,24);(H,6,7)/t19-;/m0./s1
InChIKeyWWOWXWSKAGUMAR-FYZYNONXSA-N
MW566.56 g/mol
LogP2.08
Rot. Bonds7

About 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67366014) has the molecular formula C24H25F3N6O5S and a molecular weight of 566.56 g/mol. Its IUPAC name is 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID67366014
Molecular FormulaC24H25F3N6O5S
Molecular Weight566.56 g/mol
Exact Mass566.16
IUPAC Name3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4nccn4C)cc3)C2=O)c1
InChIInChI=1S/C22H24N6O3S.C2HF3O2/c1-27-12-10-25-21(27)16-5-7-18(8-6-16)32(30,31)26-19-9-11-28(22(19)29)14-15-3-2-4-17(13-15)20(23)24;3-2(4,5)1(6)7/h2-8,10,12-13,19,26H,9,11,14H2,1H3,(H3,23,24);(H,6,7)/t19-;/m0./s1
InChIKeyWWOWXWSKAGUMAR-FYZYNONXSA-N
XLogP2.08
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 67366014) is 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4nccn4C)cc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is WWOWXWSKAGUMAR-FYZYNONXSA-N. The full InChI is InChI=1S/C22H24N6O3S.C2HF3O2/c1-27-12-10-25-21(27)16-5-7-18(8-6-16)32(30,31)26-19-9-11-28(22(19)29)14-15-3-2-4-17(13-15)20(23)24;3-2(4,5)1(6)7/h2-8,10,12-13,19,26H,9,11,14H2,1H3,(H3,23,24);(H,6,7)/t19-;/m0./s1.
What are the key properties of 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.56 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67366014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).