3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide

C24H24N2O5S2 — CID 30841105

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C24H24N2O5S2/c1-2-32(28,29)22-12-10-21(11-13-22)25-24(27)19-8-5-9-23(16-19)33(30,31)26-15-14-18-6-3-4-7-20(18)17-26/h3-13,16H,2,14-15,17H2,1H3,(H,25,27)
InChIKeyYCGGKNPGFWNHQZ-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.48
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide (PubChem CID 30841105) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
PubChem CID30841105
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C24H24N2O5S2/c1-2-32(28,29)22-12-10-21(11-13-22)25-24(27)19-8-5-9-23(16-19)33(30,31)26-15-14-18-6-3-4-7-20(18)17-26/h3-13,16H,2,14-15,17H2,1H3,(H,25,27)
InChIKeyYCGGKNPGFWNHQZ-UHFFFAOYSA-N
XLogP3.48
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide
CID 26711566
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 86929541
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 167933654
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide (CID 30841105) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide is CCS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide?
The InChIKey is YCGGKNPGFWNHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-2-32(28,29)22-12-10-21(11-13-22)25-24(27)19-8-5-9-23(16-19)33(30,31)26-15-14-18-6-3-4-7-20(18)17-26/h3-13,16H,2,14-15,17H2,1H3,(H,25,27).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.48, 6 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-(4-ethylsulfonylphenyl)benzamide is sourced from PubChem (CID 30841105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).