N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide

C30H29N7O6S2 — CID 71458719

IUPACN-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1
InChIInChI=1S/C30H29N7O6S2/c1-40-23-11-6-7-12-24(23)43-25-26(37-45(38,39)18-13-21-9-4-3-5-10-21)35-28(27-31-14-8-15-32-27)36-29(25)41-16-17-42-30-33-19-22(44-2)20-34-30/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37)
InChIKeyJOBIZVVLDQEHKD-UHFFFAOYSA-N
MW647.74 g/mol
LogP4.69
Rot. Bonds15

About N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide

N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide (PubChem CID 71458719) has the molecular formula C30H29N7O6S2 and a molecular weight of 647.74 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
PubChem CID71458719
Molecular FormulaC30H29N7O6S2
Molecular Weight647.74 g/mol
Exact Mass647.16
IUPAC NameN-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1
InChIInChI=1S/C30H29N7O6S2/c1-40-23-11-6-7-12-24(23)43-25-26(37-45(38,39)18-13-21-9-4-3-5-10-21)35-28(27-31-14-8-15-32-27)36-29(25)41-16-17-42-30-33-19-22(44-2)20-34-30/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37)
InChIKeyJOBIZVVLDQEHKD-UHFFFAOYSA-N
XLogP4.69
TPSA160.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide (CID 71458719) is N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1.
What is the InChIKey of N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The InChIKey is JOBIZVVLDQEHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O6S2/c1-40-23-11-6-7-12-24(23)43-25-26(37-45(38,39)18-13-21-9-4-3-5-10-21)35-28(27-31-14-8-15-32-27)36-29(25)41-16-17-42-30-33-19-22(44-2)20-34-30/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37).
What are the key properties of N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide has a molecular weight of 647.74 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 71458719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).