4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide

C29H31N3O6S — CID 19095644

IUPAC4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)nc1OCCO
InChIInChI=1S/C29H31N3O6S/c1-29(2,3)21-14-16-22(17-15-21)39(34,35)32-27-25(38-24-13-9-8-12-23(24)36-4)28(37-19-18-33)31-26(30-27)20-10-6-5-7-11-20/h5-17,33H,18-19H2,1-4H3,(H,30,31,32)
InChIKeyHVRDENHNEUGHGW-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.41
Rot. Bonds10

About 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 19095644) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide
PubChem CID19095644
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)nc1OCCO
InChIInChI=1S/C29H31N3O6S/c1-29(2,3)21-14-16-22(17-15-21)39(34,35)32-27-25(38-24-13-9-8-12-23(24)36-4)28(37-19-18-33)31-26(30-27)20-10-6-5-7-11-20/h5-17,33H,18-19H2,1-4H3,(H,30,31,32)
InChIKeyHVRDENHNEUGHGW-UHFFFAOYSA-N
XLogP5.41
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide (CID 19095644) is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)nc1OCCO.
What is the InChIKey of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is HVRDENHNEUGHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-29(2,3)21-14-16-22(17-15-21)39(34,35)32-27-25(38-24-13-9-8-12-23(24)36-4)28(37-19-18-33)31-26(30-27)20-10-6-5-7-11-20/h5-17,33H,18-19H2,1-4H3,(H,30,31,32).
What are the key properties of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 549.65 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19095644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).