3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide

C21H25ClN2O4S — CID 45373966

IUPAC3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-3-24(29(26,27)18-9-10-20(28-4-2)19(22)13-18)15-21(25)23-12-11-16-7-5-6-8-17(16)14-23/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKeyBIPPCFUSNQOASS-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.33
Rot. Bonds7

About 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide

3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide (PubChem CID 45373966) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
PubChem CID45373966
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-3-24(29(26,27)18-9-10-20(28-4-2)19(22)13-18)15-21(25)23-12-11-16-7-5-6-8-17(16)14-23/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKeyBIPPCFUSNQOASS-UHFFFAOYSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide with MolForge

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Related Compounds

3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 45373957
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372098
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 6461900
3-chloro-N-ethyl-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 92645686
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-ethoxyphenyl)acetamide
CID 45373932
methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050736
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[(2-chlorophenyl)methyl]acetamide
CID 45373880
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 45373996
3-chloro-N-ethyl-4-methoxy-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 125049653
3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide
CID 1254813
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chlorophenyl)acetamide
CID 45373905
3-chloro-N-ethyl-4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 92645702

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide (CID 45373966) is 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide?
The InChIKey is BIPPCFUSNQOASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-3-24(29(26,27)18-9-10-20(28-4-2)19(22)13-18)15-21(25)23-12-11-16-7-5-6-8-17(16)14-23/h5-10,13H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide?
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide has a molecular weight of 436.96 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide is sourced from PubChem (CID 45373966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).