3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C21H25N5O3S — CID 15871024

IUPAC3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C21H25N5O3S/c22-20(23)17-7-3-4-15(12-17)13-25-10-9-19(21(25)27)24-30(28,29)26-11-8-16-5-1-2-6-18(16)14-26/h1-7,12,19,24H,8-11,13-14H2,(H3,22,23)/t19-/m0/s1
InChIKeyMGCUHPSQZFUWPT-IBGZPJMESA-N
MW427.53 g/mol
LogP0.96
Rot. Bonds6

About 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 15871024) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID15871024
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C21H25N5O3S/c22-20(23)17-7-3-4-15(12-17)13-25-10-9-19(21(25)27)24-30(28,29)26-11-8-16-5-1-2-6-18(16)14-26/h1-7,12,19,24H,8-11,13-14H2,(H3,22,23)/t19-/m0/s1
InChIKeyMGCUHPSQZFUWPT-IBGZPJMESA-N
XLogP0.96
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3S)-3-[(2-ethenylphenyl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 174379603
3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67365693
3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10527751
3-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10766061
3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 158823293
3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10599734
3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883537
3-[[(3S)-3-[[5-(2-methoxypyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10767268
3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 22883584
3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 19351003
3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883538
N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid
CID 18392249

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 15871024) is 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)N3CCc4ccccc4C3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is MGCUHPSQZFUWPT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O3S/c22-20(23)17-7-3-4-15(12-17)13-25-10-9-19(21(25)27)24-30(28,29)26-11-8-16-5-1-2-6-18(16)14-26/h1-7,12,19,24H,8-11,13-14H2,(H3,22,23)/t19-/m0/s1.
What are the key properties of 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 427.53 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 15871024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).