2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid

C18H22ClN2O5PS — CID 134140297

IUPAC2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid
SMILESCN1Cc2ccc(Cl)cc2C(c2cccc(S(=O)(=O)NCCP(=O)(O)O)c2)C1
InChIInChI=1S/C18H22ClN2O5PS/c1-21-11-14-5-6-15(19)10-17(14)18(12-21)13-3-2-4-16(9-13)28(25,26)20-7-8-27(22,23)24/h2-6,9-10,18,20H,7-8,11-12H2,1H3,(H2,22,23,24)
InChIKeyRPIMNEYMWDFWIC-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.37
Rot. Bonds6

About 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid

2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid (PubChem CID 134140297) has the molecular formula C18H22ClN2O5PS and a molecular weight of 444.88 g/mol. Its IUPAC name is 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid
PubChem CID134140297
Molecular FormulaC18H22ClN2O5PS
Molecular Weight444.88 g/mol
Exact Mass444.07
IUPAC Name2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid
SMILESCN1Cc2ccc(Cl)cc2C(c2cccc(S(=O)(=O)NCCP(=O)(O)O)c2)C1
InChIInChI=1S/C18H22ClN2O5PS/c1-21-11-14-5-6-15(19)10-17(14)18(12-21)13-3-2-4-16(9-13)28(25,26)20-7-8-27(22,23)24/h2-6,9-10,18,20H,7-8,11-12H2,1H3,(H2,22,23,24)
InChIKeyRPIMNEYMWDFWIC-UHFFFAOYSA-N
XLogP2.37
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid with MolForge

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Related Compounds

Nhe3-IN-3
CID 10133781
3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid
CID 67458816
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide
CID 86273483
3-(3-(6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)propane-1-sulfonic acid
CID 86672331
N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606958
[4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid
CID 67458822
2-(3-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-N-(phosphonomethyl)phenylsulfonamido)acetic acid
CID 67459299
4-(3-(6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)benzylphosphonic acid
CID 67460073
N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide
CID 67457253
N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methyl-benzenesulfonamide
CID 5481722
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(trifluoromethyl)benzenesulfonamide
CID 57750779
3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide
CID 153407274

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid?
The IUPAC name of 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid (CID 134140297) is 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid?
The canonical SMILES for 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid is CN1Cc2ccc(Cl)cc2C(c2cccc(S(=O)(=O)NCCP(=O)(O)O)c2)C1.
What is the InChIKey of 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid?
The InChIKey is RPIMNEYMWDFWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN2O5PS/c1-21-11-14-5-6-15(19)10-17(14)18(12-21)13-3-2-4-16(9-13)28(25,26)20-7-8-27(22,23)24/h2-6,9-10,18,20H,7-8,11-12H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid?
2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid has a molecular weight of 444.88 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethylphosphonic acid is sourced from PubChem (CID 134140297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).