N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

C22H25N3O6S — CID 19095729

IUPACN-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cc2)ncnc1OC(C)O
InChIInChI=1S/C22H25N3O6S/c1-14(2)16-9-11-17(12-10-16)32(27,28)25-21-20(22(24-13-23-21)30-15(3)26)31-19-8-6-5-7-18(19)29-4/h5-15,26H,1-4H3,(H,23,24,25)
InChIKeyFSHRNUMCPCXRNT-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.92
Rot. Bonds9

About N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 19095729) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID19095729
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cc2)ncnc1OC(C)O
InChIInChI=1S/C22H25N3O6S/c1-14(2)16-9-11-17(12-10-16)32(27,28)25-21-20(22(24-13-23-21)30-15(3)26)31-19-8-6-5-7-18(19)29-4/h5-15,26H,1-4H3,(H,23,24,25)
InChIKeyFSHRNUMCPCXRNT-UHFFFAOYSA-N
XLogP3.92
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (CID 19095729) is N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cc2)ncnc1OC(C)O.
What is the InChIKey of N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is FSHRNUMCPCXRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14(2)16-9-11-17(12-10-16)32(27,28)25-21-20(22(24-13-23-21)30-15(3)26)31-19-8-6-5-7-18(19)29-4/h5-15,26H,1-4H3,(H,23,24,25).
What are the key properties of N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19095729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).