N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide

C21H21N5O3S — CID 78793622

IUPACN,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1-n1ncc2c(=O)n(Cc3cccc(S(=O)(=O)N(C)C)c3)cnc21
InChIInChI=1S/C21H21N5O3S/c1-15-7-4-5-10-19(15)26-20-18(12-23-26)21(27)25(14-22-20)13-16-8-6-9-17(11-16)30(28,29)24(2)3/h4-12,14H,13H2,1-3H3
InChIKeyOPGAVJJJRGFPOS-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.19
Rot. Bonds5

About N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide

N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide (PubChem CID 78793622) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide
PubChem CID78793622
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1-n1ncc2c(=O)n(Cc3cccc(S(=O)(=O)N(C)C)c3)cnc21
InChIInChI=1S/C21H21N5O3S/c1-15-7-4-5-10-19(15)26-20-18(12-23-26)21(27)25(14-22-20)13-16-8-6-9-17(11-16)30(28,29)24(2)3/h4-12,14H,13H2,1-3H3
InChIKeyOPGAVJJJRGFPOS-UHFFFAOYSA-N
XLogP2.19
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide (CID 78793622) is N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide is Cc1ccccc1-n1ncc2c(=O)n(Cc3cccc(S(=O)(=O)N(C)C)c3)cnc21.
What is the InChIKey of N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide?
The InChIKey is OPGAVJJJRGFPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-15-7-4-5-10-19(15)26-20-18(12-23-26)21(27)25(14-22-20)13-16-8-6-9-17(11-16)30(28,29)24(2)3/h4-12,14H,13H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide?
N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 78793622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).