3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C26H25F3N4O6S — CID 67365693

IUPAC3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-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(Oc4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C24H24N4O4S.C2HF3O2/c25-23(26)18-6-4-5-17(15-18)16-28-14-13-22(24(28)29)27-33(30,31)21-11-9-20(10-12-21)32-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-12,15,22,27H,13-14,16H2,(H3,25,26);(H,6,7)/t22-;/m0./s1
InChIKeyKKFVUNXAFGTLAI-FTBISJDPSA-N
MW578.57 g/mol
LogP3.48
Rot. Bonds8

About 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67365693) has the molecular formula C26H25F3N4O6S and a molecular weight of 578.57 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID67365693
Molecular FormulaC26H25F3N4O6S
Molecular Weight578.57 g/mol
Exact Mass578.14
IUPAC Name3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-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(Oc4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C24H24N4O4S.C2HF3O2/c25-23(26)18-6-4-5-17(15-18)16-28-14-13-22(24(28)29)27-33(30,31)21-11-9-20(10-12-21)32-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-12,15,22,27H,13-14,16H2,(H3,25,26);(H,6,7)/t22-;/m0./s1
InChIKeyKKFVUNXAFGTLAI-FTBISJDPSA-N
XLogP3.48
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 67365693) is 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-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(Oc4ccccc4)cc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is KKFVUNXAFGTLAI-FTBISJDPSA-N. The full InChI is InChI=1S/C24H24N4O4S.C2HF3O2/c25-23(26)18-6-4-5-17(15-18)16-28-14-13-22(24(28)29)27-33(30,31)21-11-9-20(10-12-21)32-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-12,15,22,27H,13-14,16H2,(H3,25,26);(H,6,7)/t22-;/m0./s1.
What are the key properties of 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67365693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).