N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C27H28BrN5O5S2 — CID 10897569

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1
InChIInChI=1S/C27H28BrN5O5S2/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
InChIKeyVPKFBXMVSAVCOM-UHFFFAOYSA-N
MW646.59 g/mol
LogP5.74
Rot. Bonds11

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 10897569) has the molecular formula C27H28BrN5O5S2 and a molecular weight of 646.59 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
PubChem CID10897569
Molecular FormulaC27H28BrN5O5S2
Molecular Weight646.59 g/mol
Exact Mass645.07
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1
InChIInChI=1S/C27H28BrN5O5S2/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
InChIKeyVPKFBXMVSAVCOM-UHFFFAOYSA-N
XLogP5.74
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 55.74
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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Related Compounds

N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-(2-hydroxy-ethylsulfanyl)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 9810351
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 9852318
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-thiophen-3-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 9894972
4-tert-butyl-N-{6-[2-(5-bromopyrimidin-2-yloxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl}benzenesulfonamide
CID 9938571
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-(4-hydroxy-piperidin-1-yl)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 10417483
4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 10918938
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 10985050
4-tert-Butyl-N-{6-[2-(5-methylsulfanyl-pyrimidin-2-yloxy)-ethoxy]-5-thiophen-2-yl-pyrimidin-4-yl}-benzenesulfonamide
CID 11006213
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-(3-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 11006709
4-tert-Butyl-N-[6-[2-(5-methylsulfanyl-pyrimidin-2-yloxy)-ethoxy]-5-(5-methyl-thiophen-2-yl)-pyrimidin-4-yl]-benzenesulfonamide
CID 11731472
4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11813940
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11827880

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 10897569) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is VPKFBXMVSAVCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O5S2/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 646.59 g/mol, XLogP of 5.74, 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-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 10897569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).