N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide

C21H21N5O3S — CID 118022049

IUPACN-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccnc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C21H21N5O3S/c1-4-30(28,29)24-16-7-8-22-20(10-16)19-13-25(2)21(27)17-6-5-14(9-18(17)19)15-11-23-26(3)12-15/h5-13H,4H2,1-3H3,(H,22,24)
InChIKeyFRXSEPCLADVCKN-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.76
Rot. Bonds5

About N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide

N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide (PubChem CID 118022049) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
PubChem CID118022049
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccnc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C21H21N5O3S/c1-4-30(28,29)24-16-7-8-22-20(10-16)19-13-25(2)21(27)17-6-5-14(9-18(17)19)15-11-23-26(3)12-15/h5-13H,4H2,1-3H3,(H,22,24)
InChIKeyFRXSEPCLADVCKN-UHFFFAOYSA-N
XLogP2.76
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
CID 118025095
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
4-[4-fluoro-2-methoxy-5-(methylsulfonylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021619
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
CID 118027824
1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
CID 146546210
1-methyl-6-(1-methylpyrazol-4-yl)-3-pyrimidin-4-ylindole
CID 175873323
4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 134311143
4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
CID 118319370
[2-(1-methylpyrazol-4-yl)-4-pyridinyl]hydrazine
CID 102825252
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-1-one
CID 118027947
N-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]ethanesulfonamide
CID 167962685

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide (CID 118022049) is N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccnc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1.
What is the InChIKey of N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
The InChIKey is FRXSEPCLADVCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-4-30(28,29)24-16-7-8-22-20(10-16)19-13-25(2)21(27)17-6-5-14(9-18(17)19)15-11-23-26(3)12-15/h5-13H,4H2,1-3H3,(H,22,24).
What are the key properties of N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 118022049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).