3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C25H23F3N4O7S — CID 67366012

IUPAC3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2C(=O)C[C@H](NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C23H22N4O5S.C2HF3O2/c1-32-18-7-5-15-6-8-19(11-17(15)10-18)33(30,31)26-20-12-21(28)27(23(20)29)13-14-3-2-4-16(9-14)22(24)25;3-2(4,5)1(6)7/h2-11,20,26H,12-13H2,1H3,(H3,24,25);(H,6,7)/t20-;/m0./s1
InChIKeyMBDYMEVAADQHHG-BDQAORGHSA-N
MW580.54 g/mol
LogP2.37
Rot. Bonds7

About 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67366012) has the molecular formula C25H23F3N4O7S and a molecular weight of 580.54 g/mol. Its IUPAC name is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID67366012
Molecular FormulaC25H23F3N4O7S
Molecular Weight580.54 g/mol
Exact Mass580.12
IUPAC Name3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2C(=O)C[C@H](NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C23H22N4O5S.C2HF3O2/c1-32-18-7-5-15-6-8-19(11-17(15)10-18)33(30,31)26-20-12-21(28)27(23(20)29)13-14-3-2-4-16(9-14)22(24)25;3-2(4,5)1(6)7/h2-11,20,26H,12-13H2,1H3,(H3,24,25);(H,6,7)/t20-;/m0./s1
InChIKeyMBDYMEVAADQHHG-BDQAORGHSA-N
XLogP2.37
TPSA179.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 52.37
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 67366012) is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2C(=O)C[C@H](NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is MBDYMEVAADQHHG-BDQAORGHSA-N. The full InChI is InChI=1S/C23H22N4O5S.C2HF3O2/c1-32-18-7-5-15-6-8-19(11-17(15)10-18)33(30,31)26-20-12-21(28)27(23(20)29)13-14-3-2-4-16(9-14)22(24)25;3-2(4,5)1(6)7/h2-11,20,26H,12-13H2,1H3,(H3,24,25);(H,6,7)/t20-;/m0./s1.
What are the key properties of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67366012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).