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

C19H22Cl2N2O5S2 — CID 89051623

IUPAC3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCCS(=O)(=O)O)cc2)C1
InChIInChI=1S/C19H22Cl2N2O5S2/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-3-5-15(6-4-13)30(27,28)22-7-2-8-29(24,25)26/h3-6,9-10,17,22H,2,7-8,11-12H2,1H3,(H,24,25,26)
InChIKeyPMOLWHROYQLPTF-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.13
Rot. Bonds7

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

3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid (PubChem CID 89051623) has the molecular formula C19H22Cl2N2O5S2 and a molecular weight of 493.43 g/mol. Its IUPAC name is 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid
PubChem CID89051623
Molecular FormulaC19H22Cl2N2O5S2
Molecular Weight493.43 g/mol
Exact Mass492.03
IUPAC Name3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCCS(=O)(=O)O)cc2)C1
InChIInChI=1S/C19H22Cl2N2O5S2/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-3-5-15(6-4-13)30(27,28)22-7-2-8-29(24,25)26/h3-6,9-10,17,22H,2,7-8,11-12H2,1H3,(H,24,25,26)
InChIKeyPMOLWHROYQLPTF-UHFFFAOYSA-N
XLogP3.13
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747
4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide
CID 70912751
N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide
CID 89051571
N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]acetamide
CID 148921097
[4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium
CID 135244860
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
CID 138593305
2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide
CID 157335846
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
(2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide
CID 89054718
2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 175036269
N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
CID 158731221
N-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide
CID 155074704

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid (CID 89051623) is 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCCS(=O)(=O)O)cc2)C1.
What is the InChIKey of 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid?
The InChIKey is PMOLWHROYQLPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5S2/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-3-5-15(6-4-13)30(27,28)22-7-2-8-29(24,25)26/h3-6,9-10,17,22H,2,7-8,11-12H2,1H3,(H,24,25,26).
What are the key properties of 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid?
3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid has a molecular weight of 493.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 89051623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).