N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

C25H31N3O6S — CID 19095734

IUPACN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCCCc1nc(NS(=O)(=O)c2ccc(C(C)C)cc2)c(Oc2ccccc2OC)c(OCCO)n1
InChIInChI=1S/C25H31N3O6S/c1-5-8-22-26-24(28-35(30,31)19-13-11-18(12-14-19)17(2)3)23(25(27-22)33-16-15-29)34-21-10-7-6-9-20(21)32-4/h6-7,9-14,17,29H,5,8,15-16H2,1-4H3,(H,26,27,28)
InChIKeyHJQRNFPSYLHLAX-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.53
Rot. Bonds12

About N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 19095734) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID19095734
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCCCc1nc(NS(=O)(=O)c2ccc(C(C)C)cc2)c(Oc2ccccc2OC)c(OCCO)n1
InChIInChI=1S/C25H31N3O6S/c1-5-8-22-26-24(28-35(30,31)19-13-11-18(12-14-19)17(2)3)23(25(27-22)33-16-15-29)34-21-10-7-6-9-20(21)32-4/h6-7,9-14,17,29H,5,8,15-16H2,1-4H3,(H,26,27,28)
InChIKeyHJQRNFPSYLHLAX-UHFFFAOYSA-N
XLogP4.53
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (CID 19095734) is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is CCCc1nc(NS(=O)(=O)c2ccc(C(C)C)cc2)c(Oc2ccccc2OC)c(OCCO)n1.
What is the InChIKey of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is HJQRNFPSYLHLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-5-8-22-26-24(28-35(30,31)19-13-11-18(12-14-19)17(2)3)23(25(27-22)33-16-15-29)34-21-10-7-6-9-20(21)32-4/h6-7,9-14,17,29H,5,8,15-16H2,1-4H3,(H,26,27,28).
What are the key properties of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19095734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).