3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide

C19H22Cl2N2O3S — CID 86273483

IUPAC3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C19H22Cl2N2O3S/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-4-3-5-15(8-13)27(24,25)22-6-7-26-2/h3-5,8-10,17,22H,6-7,11-12H2,1-2H3
InChIKeyDDPNCQXMOMKSOR-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.50
Rot. Bonds6

About 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 86273483) has the molecular formula C19H22Cl2N2O3S and a molecular weight of 429.37 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID86273483
Molecular FormulaC19H22Cl2N2O3S
Molecular Weight429.37 g/mol
Exact Mass428.07
IUPAC Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C19H22Cl2N2O3S/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-4-3-5-15(8-13)27(24,25)22-6-7-26-2/h3-5,8-10,17,22H,6-7,11-12H2,1-2H3
InChIKeyDDPNCQXMOMKSOR-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide (CID 86273483) is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is DDPNCQXMOMKSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-4-3-5-15(8-13)27(24,25)22-6-7-26-2/h3-5,8-10,17,22H,6-7,11-12H2,1-2H3.
What are the key properties of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide?
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 429.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 86273483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).