4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

C17H21N5O5S — CID 136862437

IUPAC4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NO)ccc3OCC)nc12
InChIInChI=1S/C17H21N5O5S/c1-4-6-12-14-15(22(3)20-12)17(23)19-16(18-14)11-9-10(28(25,26)21-24)7-8-13(11)27-5-2/h7-9,21,24H,4-6H2,1-3H3,(H,18,19,23)
InChIKeyMAFMUDGLUKJLHJ-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.34
Rot. Bonds7

About 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 136862437) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
PubChem CID136862437
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NO)ccc3OCC)nc12
InChIInChI=1S/C17H21N5O5S/c1-4-6-12-14-15(22(3)20-12)17(23)19-16(18-14)11-9-10(28(25,26)21-24)7-8-13(11)27-5-2/h7-9,21,24H,4-6H2,1-3H3,(H,18,19,23)
InChIKeyMAFMUDGLUKJLHJ-UHFFFAOYSA-N
XLogP1.34
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
CID 135566614
3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
CID 175339662
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135881416
5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 162360798
5-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135949536
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 164988526

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 136862437) is 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NO)ccc3OCC)nc12.
What is the InChIKey of 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The InChIKey is MAFMUDGLUKJLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-4-6-12-14-15(22(3)20-12)17(23)19-16(18-14)11-9-10(28(25,26)21-24)7-8-13(11)27-5-2/h7-9,21,24H,4-6H2,1-3H3,(H,18,19,23).
What are the key properties of 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 136862437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).