N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide

C21H22ClN5O3S — CID 123579042

IUPACN'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide
SMILES[H]/N=C/C(NS(C)(=O)=O)/C(N)=N/C(C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22ClN5O3S/c1-13(25-20(24)17(12-23)26-31(2,29)30)18-11-14-7-6-10-16(22)19(14)21(28)27(18)15-8-4-3-5-9-15/h3-13,17,23,26H,1-2H3,(H2,24,25)/b23-12+
InChIKeyXFBQYVVLGNNDPL-FSJBWODESA-N
MW459.96 g/mol
LogP2.63
Rot. Bonds7

About N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide

N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide (PubChem CID 123579042) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide.

Molecular Properties

Compound NameN'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide
PubChem CID123579042
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC NameN'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide
SMILES[H]/N=C/C(NS(C)(=O)=O)/C(N)=N/C(C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22ClN5O3S/c1-13(25-20(24)17(12-23)26-31(2,29)30)18-11-14-7-6-10-16(22)19(14)21(28)27(18)15-8-4-3-5-9-15/h3-13,17,23,26H,1-2H3,(H2,24,25)/b23-12+
InChIKeyXFBQYVVLGNNDPL-FSJBWODESA-N
XLogP2.63
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.63
H-Bond Donors ≤ 53
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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Related Compounds

[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
CID 163596536
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
CID 175039954
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
CID 144717299
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 86698490

Frequently Asked Questions

What is the IUPAC name of N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide?
The IUPAC name of N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide (CID 123579042) is N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide.
What is the SMILES notation for N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide?
The canonical SMILES for N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide is [H]/N=C/C(NS(C)(=O)=O)/C(N)=N/C(C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide?
The InChIKey is XFBQYVVLGNNDPL-FSJBWODESA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-13(25-20(24)17(12-23)26-31(2,29)30)18-11-14-7-6-10-16(22)19(14)21(28)27(18)15-8-4-3-5-9-15/h3-13,17,23,26H,1-2H3,(H2,24,25)/b23-12+.
What are the key properties of N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide?
N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide has a molecular weight of 459.96 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide is sourced from PubChem (CID 123579042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).