1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone

C24H31N3O5S — CID 55346901

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N3O5S/c1-18(2)32-23-8-7-21(33(29,30)27-11-13-31-14-12-27)15-22(23)25-16-24(28)26-10-9-19-5-3-4-6-20(19)17-26/h3-8,15,18,25H,9-14,16-17H2,1-2H3
InChIKeyPXYKCCLCBXGNQP-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.49
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone (PubChem CID 55346901) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone
PubChem CID55346901
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N3O5S/c1-18(2)32-23-8-7-21(33(29,30)27-11-13-31-14-12-27)15-22(23)25-16-24(28)26-10-9-19-5-3-4-6-20(19)17-26/h3-8,15,18,25H,9-14,16-17H2,1-2H3
InChIKeyPXYKCCLCBXGNQP-UHFFFAOYSA-N
XLogP2.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 55345468
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2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)-N-(2-phenylethyl)acetamide
CID 55346937
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CID 4798720
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 43007385
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
4-(3-chloro-4-propan-2-yloxyphenyl)sulfonylmorpholine
CID 110758270
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CID 55684681
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
4-(methylsulfanylmethyl)-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)benzamide
CID 30725240
N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 4789512
N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone (CID 55346901) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone is CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone?
The InChIKey is PXYKCCLCBXGNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-18(2)32-23-8-7-21(33(29,30)27-11-13-31-14-12-27)15-22(23)25-16-24(28)26-10-9-19-5-3-4-6-20(19)17-26/h3-8,15,18,25H,9-14,16-17H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone has a molecular weight of 473.60 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone is sourced from PubChem (CID 55346901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).