2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid

C19H21Cl2N2O7PS — CID 67459299

IUPAC2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)N(CC(=O)O)CP(=O)(O)O)c2)C1
InChIInChI=1S/C19H21Cl2N2O7PS/c1-22-8-16(15-6-13(20)7-18(21)17(15)9-22)12-3-2-4-14(5-12)32(29,30)23(10-19(24)25)11-31(26,27)28/h2-7,16H,8-11H2,1H3,(H,24,25)(H2,26,27,28)
InChIKeyRDVHQEAOLPKPCJ-UHFFFAOYSA-N
MW523.33 g/mol
LogP2.78
Rot. Bonds7

About 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid

2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid (PubChem CID 67459299) has the molecular formula C19H21Cl2N2O7PS and a molecular weight of 523.33 g/mol. Its IUPAC name is 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid
PubChem CID67459299
Molecular FormulaC19H21Cl2N2O7PS
Molecular Weight523.33 g/mol
Exact Mass522.02
IUPAC Name2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)N(CC(=O)O)CP(=O)(O)O)c2)C1
InChIInChI=1S/C19H21Cl2N2O7PS/c1-22-8-16(15-6-13(20)7-18(21)17(15)9-22)12-3-2-4-14(5-12)32(29,30)23(10-19(24)25)11-31(26,27)28/h2-7,16H,8-11H2,1H3,(H,24,25)(H2,26,27,28)
InChIKeyRDVHQEAOLPKPCJ-UHFFFAOYSA-N
XLogP2.78
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.33
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid (CID 67459299) is 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)N(CC(=O)O)CP(=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]sulfonyl-(phosphonomethyl)amino]acetic acid?
The InChIKey is RDVHQEAOLPKPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N2O7PS/c1-22-8-16(15-6-13(20)7-18(21)17(15)9-22)12-3-2-4-14(5-12)32(29,30)23(10-19(24)25)11-31(26,27)28/h2-7,16H,8-11H2,1H3,(H,24,25)(H2,26,27,28).
What are the key properties of 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid?
2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(phosphonomethyl)amino]acetic acid has a molecular weight of 523.33 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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]sulfonyl-(phosphonomethyl)amino]acetic acid is sourced from PubChem (CID 67459299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).