N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C27H28BrN5O6S — CID 11006709

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIInChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33)
InChIKeyAGPLLYFPTUREDN-UHFFFAOYSA-N
MW630.52 g/mol
LogP5.39
Rot. Bonds11

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 11006709) has the molecular formula C27H28BrN5O6S and a molecular weight of 630.52 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
PubChem CID11006709
Molecular FormulaC27H28BrN5O6S
Molecular Weight630.52 g/mol
Exact Mass629.09
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIInChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33)
InChIKeyAGPLLYFPTUREDN-UHFFFAOYSA-N
XLogP5.39
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 11006709) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is AGPLLYFPTUREDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 630.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 11006709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).