2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide

C16H17Cl2N3O2S — CID 75396184

IUPAC2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCN1CCc2ccccc2C1)c1c(Cl)ccnc1Cl
InChIInChI=1S/C16H17Cl2N3O2S/c17-14-5-7-19-16(18)15(14)24(22,23)20-8-10-21-9-6-12-3-1-2-4-13(12)11-21/h1-5,7,20H,6,8-11H2
InChIKeyXINIGWQAIKHRRA-UHFFFAOYSA-N
MW386.30 g/mol
LogP2.72
Rot. Bonds5

About 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide

2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide (PubChem CID 75396184) has the molecular formula C16H17Cl2N3O2S and a molecular weight of 386.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide
PubChem CID75396184
Molecular FormulaC16H17Cl2N3O2S
Molecular Weight386.30 g/mol
Exact Mass385.04
IUPAC Name2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCN1CCc2ccccc2C1)c1c(Cl)ccnc1Cl
InChIInChI=1S/C16H17Cl2N3O2S/c17-14-5-7-19-16(18)15(14)24(22,23)20-8-10-21-9-6-12-3-1-2-4-13(12)11-21/h1-5,7,20H,6,8-11H2
InChIKeyXINIGWQAIKHRRA-UHFFFAOYSA-N
XLogP2.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide
CID 136545473
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propane-2-sulfonamide
CID 47371840
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 21091819
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
CID 78852432

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide?
The IUPAC name of 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide (CID 75396184) is 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide?
The canonical SMILES for 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide is O=S(=O)(NCCN1CCc2ccccc2C1)c1c(Cl)ccnc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide?
The InChIKey is XINIGWQAIKHRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2S/c17-14-5-7-19-16(18)15(14)24(22,23)20-8-10-21-9-6-12-3-1-2-4-13(12)11-21/h1-5,7,20H,6,8-11H2.
What are the key properties of 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide?
2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide has a molecular weight of 386.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 75396184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).