N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide

C21H21N5O3S — CID 16730676

IUPACN-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2cccc(CNS(C)(=O)=O)c2)c(=O)n1C
InChIInChI=1S/C21H21N5O3S/c1-25-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(27)26(25)2)15-6-4-5-14(11-15)13-24-30(3,28)29/h4-12,24H,13H2,1-3H3
InChIKeyYBAGGIHJMKUTBP-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.05
Rot. Bonds5

About N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide

N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide (PubChem CID 16730676) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide
PubChem CID16730676
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2cccc(CNS(C)(=O)=O)c2)c(=O)n1C
InChIInChI=1S/C21H21N5O3S/c1-25-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(27)26(25)2)15-6-4-5-14(11-15)13-24-30(3,28)29/h4-12,24H,13H2,1-3H3
InChIKeyYBAGGIHJMKUTBP-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide (CID 16730676) is N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide is Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CNS(C)(=O)=O)c2)c(=O)n1C.
What is the InChIKey of N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is YBAGGIHJMKUTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-25-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(27)26(25)2)15-6-4-5-14(11-15)13-24-30(3,28)29/h4-12,24H,13H2,1-3H3.
What are the key properties of N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide?
N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 16730676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).