[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone

C20H22N2O4S — CID 2712225

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1
InChIInChI=1S/C20H22N2O4S/c23-20(21-10-12-26-13-11-21)17-6-3-7-19(14-17)27(24,25)22-9-8-16-4-1-2-5-18(16)15-22/h1-7,14H,8-13,15H2
InChIKeySAEDSVXDOJRWQN-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.91
Rot. Bonds3

About [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone (PubChem CID 2712225) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone
PubChem CID2712225
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1
InChIInChI=1S/C20H22N2O4S/c23-20(21-10-12-26-13-11-21)17-6-3-7-19(14-17)27(24,25)22-9-8-16-4-1-2-5-18(16)15-22/h1-7,14H,8-13,15H2
InChIKeySAEDSVXDOJRWQN-UHFFFAOYSA-N
XLogP1.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

INO-1001 free base
CID 9889396
(4-Methylpiperidin-1-yl)(4-(morpholinosulfonyl)phenyl)methanone
CID 1158041
Morpholine, 4,4'-(dithiobis(2,1-phenylenecarbonyl))bis-
CID 72559
3-(3,4-Dihydroisoquinolin-2(1h)-Ylsulfonyl)-N-Methylbenzamide
CID 1217101
4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
(4-methyl-3-(piperidin-1-ylsulfonyl)phenyl)((trans)-octahydroisoquinolin-2(1H)-yl)methanone
CID 8803155
2,5-dimethyl-N-[4-(4-morpholinylcarbonyl)benzyl]benzenesulfonamide
CID 984387
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2354229
[4-(2-Methyl-piperidine-1-sulfonyl)-phenyl]-morpholin-4-yl-methanone
CID 2889869
1-[3-(2,6-Dimethylmorpholin-4-yl)sulfonylbenzoyl]piperidine-4-carboxamide
CID 4100781
(2,6-Dimethylpiperidin-1-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 4230482
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 4846716

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone (CID 2712225) is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is SAEDSVXDOJRWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-20(21-10-12-26-13-11-21)17-6-3-7-19(14-17)27(24,25)22-9-8-16-4-1-2-5-18(16)15-22/h1-7,14H,8-13,15H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 386.47 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2712225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).