3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide

C20H23N3O3S2 — CID 134157479

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide
SMILESO=C(NN1CCSCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H23N3O3S2/c24-20(21-22-10-12-27-13-11-22)17-6-3-7-19(14-17)28(25,26)23-9-8-16-4-1-2-5-18(16)15-23/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeyUWTMOFZHDCRQND-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.13
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide (PubChem CID 134157479) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide
PubChem CID134157479
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide
SMILESO=C(NN1CCSCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H23N3O3S2/c24-20(21-22-10-12-27-13-11-22)17-6-3-7-19(14-17)28(25,26)23-9-8-16-4-1-2-5-18(16)15-23/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeyUWTMOFZHDCRQND-UHFFFAOYSA-N
XLogP2.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide (CID 134157479) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide is O=C(NN1CCSCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide?
The InChIKey is UWTMOFZHDCRQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c24-20(21-22-10-12-27-13-11-22)17-6-3-7-19(14-17)28(25,26)23-9-8-16-4-1-2-5-18(16)15-23/h1-7,14H,8-13,15H2,(H,21,24).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide has a molecular weight of 417.56 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide is sourced from PubChem (CID 134157479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).