6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline

C19H23Cl2N4O4PS — CID 91366058

IUPAC6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)N=CCP(C)(=O)NO)cc2)C1
InChIInChI=1S/C19H23Cl2N4O4PS/c1-25-11-17(16-9-14(20)10-19(21)18(16)12-25)13-3-5-15(6-4-13)23-31(28,29)22-7-8-30(2,27)24-26/h3-7,9-10,17,23,26H,8,11-12H2,1-2H3,(H,24,27)
InChIKeyHGLZRWMYBWRXPF-UHFFFAOYSA-N
MW505.36 g/mol
LogP4.18
Rot. Bonds7

About 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline

6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 91366058) has the molecular formula C19H23Cl2N4O4PS and a molecular weight of 505.36 g/mol. Its IUPAC name is 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID91366058
Molecular FormulaC19H23Cl2N4O4PS
Molecular Weight505.36 g/mol
Exact Mass504.06
IUPAC Name6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)N=CCP(C)(=O)NO)cc2)C1
InChIInChI=1S/C19H23Cl2N4O4PS/c1-25-11-17(16-9-14(20)10-19(21)18(16)12-25)13-3-5-15(6-4-13)23-31(28,29)22-7-8-30(2,27)24-26/h3-7,9-10,17,23,26H,8,11-12H2,1-2H3,(H,24,27)
InChIKeyHGLZRWMYBWRXPF-UHFFFAOYSA-N
XLogP4.18
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
CID 68886429
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
CID 138593305
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 20806516
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea
CID 22386870
methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 67460026
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine
CID 70905988
3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 91366058) is 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)N=CCP(C)(=O)NO)cc2)C1.
What is the InChIKey of 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HGLZRWMYBWRXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N4O4PS/c1-25-11-17(16-9-14(20)10-19(21)18(16)12-25)13-3-5-15(6-4-13)23-31(28,29)22-7-8-30(2,27)24-26/h3-7,9-10,17,23,26H,8,11-12H2,1-2H3,(H,24,27).
What are the key properties of 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 505.36 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 91366058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).