6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide

C18H23N3O2S — CID 4880624

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C18H23N3O2S/c1-3-21(4-2)24(22,23)17-9-10-18(19-13-17)20-12-11-15-7-5-6-8-16(15)14-20/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyMSXPGZRCPQNDED-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.67
Rot. Bonds5

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide (PubChem CID 4880624) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide
PubChem CID4880624
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C18H23N3O2S/c1-3-21(4-2)24(22,23)17-9-10-18(19-13-17)20-12-11-15-7-5-6-8-16(15)14-20/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyMSXPGZRCPQNDED-UHFFFAOYSA-N
XLogP2.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide (CID 4880624) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is MSXPGZRCPQNDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-21(4-2)24(22,23)17-9-10-18(19-13-17)20-12-11-15-7-5-6-8-16(15)14-20/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 345.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 4880624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).