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

C24H27N5O4S — CID 135483423

IUPACN-benzyl-4-ethoxy-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)NCc4ccccc4)ccc3OCC)nc12
InChIInChI=1S/C24H27N5O4S/c1-4-9-19-21-22(29(3)28-19)24(30)27-23(26-21)18-14-17(12-13-20(18)33-5-2)34(31,32)25-15-16-10-7-6-8-11-16/h6-8,10-14,25H,4-5,9,15H2,1-3H3,(H,26,27,30)
InChIKeyHKNNZWLBHDAZAF-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.15
Rot. Bonds9

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

N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135483423) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
PubChem CID135483423
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC NameN-benzyl-4-ethoxy-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)NCc4ccccc4)ccc3OCC)nc12
InChIInChI=1S/C24H27N5O4S/c1-4-9-19-21-22(29(3)28-19)24(30)27-23(26-21)18-14-17(12-13-20(18)33-5-2)34(31,32)25-15-16-10-7-6-8-11-16/h6-8,10-14,25H,4-5,9,15H2,1-3H3,(H,26,27,30)
InChIKeyHKNNZWLBHDAZAF-UHFFFAOYSA-N
XLogP3.15
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 135483423) is N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-ethoxy-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)NCc4ccccc4)ccc3OCC)nc12.
What is the InChIKey of N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The InChIKey is HKNNZWLBHDAZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-4-9-19-21-22(29(3)28-19)24(30)27-23(26-21)18-14-17(12-13-20(18)33-5-2)34(31,32)25-15-16-10-7-6-8-11-16/h6-8,10-14,25H,4-5,9,15H2,1-3H3,(H,26,27,30).
What are the key properties of N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 481.58 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135483423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).