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

C20H22N2O3S2 — CID 71462463

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCSCC1
InChIInChI=1S/C20H22N2O3S2/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
InChIKeyAYBGIGGYSMCTKR-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.62
Rot. Bonds3

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

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 71462463) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID71462463
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCSCC1
InChIInChI=1S/C20H22N2O3S2/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
InChIKeyAYBGIGGYSMCTKR-UHFFFAOYSA-N
XLogP2.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone (CID 71462463) is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone is O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCSCC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is AYBGIGGYSMCTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/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]-thiomorpholin-4-ylmethanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 402.54 g/mol, XLogP of 2.62, 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]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 71462463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).