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

C20H23N3O4S — CID 134139299

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide
SMILESO=C(NN1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H23N3O4S/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)
InChIKeyIEDTUYBRPFAOIM-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.41
Rot. Bonds4

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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide (PubChem CID 134139299) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide
PubChem CID134139299
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide
SMILESO=C(NN1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H23N3O4S/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)
InChIKeyIEDTUYBRPFAOIM-UHFFFAOYSA-N
XLogP1.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-Dihydroisoquinolin-2(1h)-Ylsulfonyl)-N-Methylbenzamide
CID 1217101
13-fluoro-N-(morpholin-4-yl)-8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-14-sulfonamide
CID 25190933
N'-(4-methylbenzoyl)-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2358276
N'-benzoyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2445760
(4-methyl-3-(morpholinosulfonyl)phenyl)(octahydroisoquinolin-2(1H)-yl)methanone
CID 25004304
3-(Morpholine-4-sulfonyl)benzohydrazide
CID 877246
3-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-((1-morpholinocyclohexyl)methyl)benzamide
CID 2449881
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 2474782
2-{[3-(4-Morpholinylcarbonyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
CID 2712225
N-(1-benzyl-4-piperidyl)-2-methyl-5-morpholinosulfonyl-benzamide
CID 25162810
3-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)benzamide
CID 44141469
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-thiomorpholin-4-ylbenzamide
CID 134157479

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide (CID 134139299) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide is O=C(NN1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide?
The InChIKey is IEDTUYBRPFAOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/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-morpholin-4-ylbenzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-morpholin-4-ylbenzamide has a molecular weight of 401.49 g/mol, XLogP of 1.41, 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-morpholin-4-ylbenzamide is sourced from PubChem (CID 134139299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).