3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C21H22N6O3S — CID 22883539

IUPAC3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1
InChIInChI=1S/C21H22N6O3S/c22-19(23)15-3-1-2-13(10-15)12-27-9-7-18(21(27)28)26-31(29,30)16-4-5-17-14(11-16)6-8-25-20(17)24/h1-6,8,10-11,18,26H,7,9,12H2,(H3,22,23)(H2,24,25)/t18-/m0/s1
InChIKeyOBRZWIHVRAXSSU-SFHVURJKSA-N
MW438.51 g/mol
LogP1.18
Rot. Bonds6

About 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 22883539) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID22883539
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1
InChIInChI=1S/C21H22N6O3S/c22-19(23)15-3-1-2-13(10-15)12-27-9-7-18(21(27)28)26-31(29,30)16-4-5-17-14(11-16)6-8-25-20(17)24/h1-6,8,10-11,18,26H,7,9,12H2,(H3,22,23)(H2,24,25)/t18-/m0/s1
InChIKeyOBRZWIHVRAXSSU-SFHVURJKSA-N
XLogP1.18
TPSA155.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.18
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)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 22883539) is 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is OBRZWIHVRAXSSU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N6O3S/c22-19(23)15-3-1-2-13(10-15)12-27-9-7-18(21(27)28)26-31(29,30)16-4-5-17-14(11-16)6-8-25-20(17)24/h1-6,8,10-11,18,26H,7,9,12H2,(H3,22,23)(H2,24,25)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 438.51 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 22883539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).