2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline

C17H18NO5PS — CID 15273051

IUPAC2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline
SMILESCOP(=O)(OC)C1c2ccccc2C=CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18NO5PS/c1-22-24(19,23-2)17-16-11-7-6-8-14(16)12-13-18(17)25(20,21)15-9-4-3-5-10-15/h3-13,17H,1-2H3
InChIKeyZYMXEEKIZFYOTP-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.85
Rot. Bonds5

About 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline

2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline (PubChem CID 15273051) has the molecular formula C17H18NO5PS and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline
PubChem CID15273051
Molecular FormulaC17H18NO5PS
Molecular Weight379.37 g/mol
Exact Mass379.06
IUPAC Name2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline
SMILESCOP(=O)(OC)C1c2ccccc2C=CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18NO5PS/c1-22-24(19,23-2)17-16-11-7-6-8-14(16)12-13-18(17)25(20,21)15-9-4-3-5-10-15/h3-13,17H,1-2H3
InChIKeyZYMXEEKIZFYOTP-UHFFFAOYSA-N
XLogP3.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline
CID 15273064
(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine
CID 102059176
ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate
CID 15273052
(2R,6R)-1-(benzenesulfonyl)-2-methoxy-6-phenylpiperidin-4-one
CID 132572092
ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate
CID 15273056
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine
CID 12995668
N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline
CID 4977445
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline?
The IUPAC name of 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline (CID 15273051) is 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline.
What is the SMILES notation for 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline?
The canonical SMILES for 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline is COP(=O)(OC)C1c2ccccc2C=CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline?
The InChIKey is ZYMXEEKIZFYOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO5PS/c1-22-24(19,23-2)17-16-11-7-6-8-14(16)12-13-18(17)25(20,21)15-9-4-3-5-10-15/h3-13,17H,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline?
2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline has a molecular weight of 379.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline is sourced from PubChem (CID 15273051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).