2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid

C18H22Cl2N3O5PS — CID 67460133

IUPAC2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)NCCP(=O)(O)O)c2)C1
InChIInChI=1S/C18H22Cl2N3O5PS/c1-23-10-16(15-8-13(19)9-18(20)17(15)11-23)12-3-2-4-14(7-12)22-30(27,28)21-5-6-29(24,25)26/h2-4,7-9,16,21-22H,5-6,10-11H2,1H3,(H2,24,25,26)
InChIKeyHSWXFUFBXAXMFJ-UHFFFAOYSA-N
MW494.34 g/mol
LogP2.99
Rot. Bonds7

About 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid

2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid (PubChem CID 67460133) has the molecular formula C18H22Cl2N3O5PS and a molecular weight of 494.34 g/mol. Its IUPAC name is 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid
PubChem CID67460133
Molecular FormulaC18H22Cl2N3O5PS
Molecular Weight494.34 g/mol
Exact Mass493.04
IUPAC Name2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)NCCP(=O)(O)O)c2)C1
InChIInChI=1S/C18H22Cl2N3O5PS/c1-23-10-16(15-8-13(19)9-18(20)17(15)11-23)12-3-2-4-14(7-12)22-30(27,28)21-5-6-29(24,25)26/h2-4,7-9,16,21-22H,5-6,10-11H2,1H3,(H2,24,25,26)
InChIKeyHSWXFUFBXAXMFJ-UHFFFAOYSA-N
XLogP2.99
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid with MolForge

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Related Compounds

2-(N-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfamoylamino)ethylphosphonic acid
CID 67460129
[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid
CID 67457748
4-(3-(6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)benzylphosphonic acid
CID 67460073
[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid
CID 67460897
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10114074
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 10115016
3-(6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)aniline
CID 9836194
2-(6,8-Dichloro-2-methyl-1,2,3,4-tetrahydro-isoquinolin-4-yl)-phenylamine
CID 9922597
4-(6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)aniline
CID 9944394
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide
CID 10111513
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methanesulfonamide
CID 10134662
6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 10136504

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid?
The IUPAC name of 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid (CID 67460133) is 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid?
The canonical SMILES for 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)NCCP(=O)(O)O)c2)C1.
What is the InChIKey of 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid?
The InChIKey is HSWXFUFBXAXMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N3O5PS/c1-23-10-16(15-8-13(19)9-18(20)17(15)11-23)12-3-2-4-14(7-12)22-30(27,28)21-5-6-29(24,25)26/h2-4,7-9,16,21-22H,5-6,10-11H2,1H3,(H2,24,25,26).
What are the key properties of 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid?
2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid has a molecular weight of 494.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid is sourced from PubChem (CID 67460133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).