N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C23H25N3O5S — CID 20858866

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C23H25N3O5S/c1-16-23(17(2)31-24-16)32(28,29)26(20-8-10-21(30-3)11-9-20)15-22(27)25-13-12-18-6-4-5-7-19(18)14-25/h4-11H,12-15H2,1-3H3
InChIKeySJMULQTVBAATGJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.08
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 20858866) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID20858866
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C23H25N3O5S/c1-16-23(17(2)31-24-16)32(28,29)26(20-8-10-21(30-3)11-9-20)15-22(27)25-13-12-18-6-4-5-7-19(18)14-25/h4-11H,12-15H2,1-3H3
InChIKeySJMULQTVBAATGJ-UHFFFAOYSA-N
XLogP3.08
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3682989
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30262608
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 113157768
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 24606611
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 20858470
4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid
CID 20858883
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1148691
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5308132
3-(N-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-4-methoxyanilino)propanamide
CID 24568553
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 20858866) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is SJMULQTVBAATGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16-23(17(2)31-24-16)32(28,29)26(20-8-10-21(30-3)11-9-20)15-22(27)25-13-12-18-6-4-5-7-19(18)14-25/h4-11H,12-15H2,1-3H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 455.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 20858866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).