N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

C20H27N5O6S — CID 135798117

IUPACN,N-bis(2-hydroxyethyl)-4-methoxy-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)N(CCO)CCO)ccc3OC)nc12
InChIInChI=1S/C20H27N5O6S/c1-4-5-15-17-18(24(2)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)31-3)32(29,30)25(8-10-26)9-11-27/h6-7,12,26-27H,4-5,8-11H2,1-3H3,(H,21,22,28)
InChIKeyXKIMIBOJSLMOPO-UHFFFAOYSA-N
MW465.53 g/mol
LogP0.26
Rot. Bonds10

About N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135798117) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
PubChem CID135798117
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC NameN,N-bis(2-hydroxyethyl)-4-methoxy-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)N(CCO)CCO)ccc3OC)nc12
InChIInChI=1S/C20H27N5O6S/c1-4-5-15-17-18(24(2)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)31-3)32(29,30)25(8-10-26)9-11-27/h6-7,12,26-27H,4-5,8-11H2,1-3H3,(H,21,22,28)
InChIKeyXKIMIBOJSLMOPO-UHFFFAOYSA-N
XLogP0.26
TPSA150.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 135798117) is N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-4-methoxy-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)N(CCO)CCO)ccc3OC)nc12.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The InChIKey is XKIMIBOJSLMOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-4-5-15-17-18(24(2)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)31-3)32(29,30)25(8-10-26)9-11-27/h6-7,12,26-27H,4-5,8-11H2,1-3H3,(H,21,22,28).
What are the key properties of N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 465.53 g/mol, XLogP of 0.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135798117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).