4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C30H30N4O6S — CID 19595030

IUPAC4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2cccc(C#N)c2)nc1OCCO
InChIInChI=1S/C30H30N4O6S/c1-30(2,3)22-12-14-23(15-13-22)41(36,37)34-28-26(40-25-11-6-5-10-24(25)38-4)29(39-17-16-35)33-27(32-28)21-9-7-8-20(18-21)19-31/h5-15,18,35H,16-17H2,1-4H3,(H,32,33,34)
InChIKeyRWIVKELYZQOGEK-UHFFFAOYSA-N
MW574.66 g/mol
LogP5.29
Rot. Bonds10

About 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19595030) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID19595030
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC Name4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2cccc(C#N)c2)nc1OCCO
InChIInChI=1S/C30H30N4O6S/c1-30(2,3)22-12-14-23(15-13-22)41(36,37)34-28-26(40-25-11-6-5-10-24(25)38-4)29(39-17-16-35)33-27(32-28)21-9-7-8-20(18-21)19-31/h5-15,18,35H,16-17H2,1-4H3,(H,32,33,34)
InChIKeyRWIVKELYZQOGEK-UHFFFAOYSA-N
XLogP5.29
TPSA143.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 19595030) is 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2cccc(C#N)c2)nc1OCCO.
What is the InChIKey of 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is RWIVKELYZQOGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-30(2,3)22-12-14-23(15-13-22)41(36,37)34-28-26(40-25-11-6-5-10-24(25)38-4)29(39-17-16-35)33-27(32-28)21-9-7-8-20(18-21)19-31/h5-15,18,35H,16-17H2,1-4H3,(H,32,33,34).
What are the key properties of 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 574.66 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19595030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).