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

C24H28N4O4S — CID 5308136

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C24H28N4O4S/c1-17-24(18(2)26(3)25-17)33(30,31)28(21-9-11-22(32-4)12-10-21)16-23(29)27-14-13-19-7-5-6-8-20(19)15-27/h5-12H,13-16H2,1-4H3
InChIKeyMNQYKDVMEUOWIZ-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.83
Rot. Bonds6

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 5308136) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID5308136
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C24H28N4O4S/c1-17-24(18(2)26(3)25-17)33(30,31)28(21-9-11-22(32-4)12-10-21)16-23(29)27-14-13-19-7-5-6-8-20(19)15-27/h5-12H,13-16H2,1-4H3
InChIKeyMNQYKDVMEUOWIZ-UHFFFAOYSA-N
XLogP2.83
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 5308136) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is MNQYKDVMEUOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-17-24(18(2)26(3)25-17)33(30,31)28(21-9-11-22(32-4)12-10-21)16-23(29)27-14-13-19-7-5-6-8-20(19)15-27/h5-12H,13-16H2,1-4H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 468.58 g/mol, XLogP of 2.83, 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)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 5308136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).