N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide

C16H19N5O3S2 — CID 24602200

IUPACN,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCSc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C16H19N5O3S2/c1-20(2)26(22,23)13-6-4-12(5-7-13)24-8-9-25-16-14-10-19-21(3)15(14)17-11-18-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYEPWCLNKWVHKGE-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.78
Rot. Bonds7

About N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide

N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide (PubChem CID 24602200) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide
PubChem CID24602200
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC NameN,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCSc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C16H19N5O3S2/c1-20(2)26(22,23)13-6-4-12(5-7-13)24-8-9-25-16-14-10-19-21(3)15(14)17-11-18-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYEPWCLNKWVHKGE-UHFFFAOYSA-N
XLogP1.78
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-Methanesulfonyl-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid isopropyl ester
CID 44469819
4-[4-(4-Methanesulfonyl-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 53257683
4-[4-(4-Methanesulfonyl-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 57964909
4-[4-(4-Methanesulfonyl-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid 2,2-dimethyl-propyl ester
CID 57964945
1-{4-[4-(4-Methanesulfonyl-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidin-1-yl}-2-methyl-propan-1-one
CID 57965016
4-[4-(4-Methanesulfonyl-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid isobutyl ester
CID 57965032
1-(1-Benzyl-piperidin-4-yl)-4-(4-methanesulfonyl-phenoxy)-1H-pyrazolo[3,4-d]pyrimidine
CID 57965040
4-methoxy-N-(2-{6-[(pyridin-3-ylmethyl)thio][1,2,4]triazolo[4,3-b]pyridazin-3-yl}ethyl)benzenesulfonamide
CID 16194565
4-ethoxy-N-(2-(4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzenesulfonamide
CID 44118191
4-[4-(2-Fluoro-4-methanesulfonyl-phenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid isopropyl ester
CID 44514109
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 53257690
4-(2-Fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidine
CID 53257794

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide (CID 24602200) is N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(OCCSc2ncnc3c2cnn3C)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide?
The InChIKey is YEPWCLNKWVHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-20(2)26(22,23)13-6-4-12(5-7-13)24-8-9-25-16-14-10-19-21(3)15(14)17-11-18-16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide?
N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide has a molecular weight of 393.49 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethoxy]benzenesulfonamide is sourced from PubChem (CID 24602200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).