N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide

C27H22BrN5O4S — CID 10897248

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc4ccccc4c3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C27H22BrN5O4S/c1-18-6-8-20(9-7-18)24-25(33-38(34,35)23-11-10-19-4-2-3-5-21(19)14-23)31-17-32-26(24)36-12-13-37-27-29-15-22(28)16-30-27/h2-11,14-17H,12-13H2,1H3,(H,31,32,33)
InChIKeyFQOUOALOMZURHX-UHFFFAOYSA-N
MW592.48 g/mol
LogP5.42
Rot. Bonds9

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide (PubChem CID 10897248) has the molecular formula C27H22BrN5O4S and a molecular weight of 592.48 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide
PubChem CID10897248
Molecular FormulaC27H22BrN5O4S
Molecular Weight592.48 g/mol
Exact Mass591.06
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc4ccccc4c3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C27H22BrN5O4S/c1-18-6-8-20(9-7-18)24-25(33-38(34,35)23-11-10-19-4-2-3-5-21(19)14-23)31-17-32-26(24)36-12-13-37-27-29-15-22(28)16-30-27/h2-11,14-17H,12-13H2,1H3,(H,31,32,33)
InChIKeyFQOUOALOMZURHX-UHFFFAOYSA-N
XLogP5.42
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 10918938
4-tert-butyl-N-[6-{2-(5-hydroxymethylpyrimidin-2-yloxy)ethoxy}-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 10962637
4-tert-Butyl-N-{6-[2-(5-methylsulfanyl-pyrimidin-2-yloxy)-ethoxy]-5-naphthalen-2-yl-pyrimidin-4-yl}-benzenesulfonamide
CID 11093237
4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 11766844
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11827880
4-tert-Butyl-N-{5-(4-hydroxymethyl-phenyl)-6-[2-(5-methylsulfanyl-pyrimidin-2-yloxy)-ethoxy]-pyrimidin-4-yl}-benzenesulfonamide
CID 11828009
Sodium;[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide
CID 23662235
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 44342061
4-tert-Butyl-N-{6-[2-(5-methoxy-pyrimidin-2-yloxy)-ethoxy]-5-p-tolyl-pyrimidin-4-yl}-benzenesulfonamide
CID 10886132

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide (CID 10897248) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc4ccccc4c3)ncnc2OCCOc2ncc(Br)cn2)cc1.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide?
The InChIKey is FQOUOALOMZURHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O4S/c1-18-6-8-20(9-7-18)24-25(33-38(34,35)23-11-10-19-4-2-3-5-21(19)14-23)31-17-32-26(24)36-12-13-37-27-29-15-22(28)16-30-27/h2-11,14-17H,12-13H2,1H3,(H,31,32,33).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide has a molecular weight of 592.48 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 10897248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).