N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide

C29H30BrN3O4S — CID 142641860

IUPACN-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ccc(Br)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H30BrN3O4S/c1-3-4-5-22-8-16-26(17-9-22)38(34,35)33-28-27(23-10-6-21(2)7-11-23)29(32-20-31-28)37-19-18-36-25-14-12-24(30)13-15-25/h6-17,20H,3-5,18-19H2,1-2H3,(H,31,32,33)
InChIKeyMHFGCQPDVDSPRS-UHFFFAOYSA-N
MW596.55 g/mol
LogP6.82
Rot. Bonds12

About N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide

N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide (PubChem CID 142641860) has the molecular formula C29H30BrN3O4S and a molecular weight of 596.55 g/mol. Its IUPAC name is N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
PubChem CID142641860
Molecular FormulaC29H30BrN3O4S
Molecular Weight596.55 g/mol
Exact Mass595.11
IUPAC NameN-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ccc(Br)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H30BrN3O4S/c1-3-4-5-22-8-16-26(17-9-22)38(34,35)33-28-27(23-10-6-21(2)7-11-23)29(32-20-31-28)37-19-18-36-25-14-12-24(30)13-15-25/h6-17,20H,3-5,18-19H2,1-2H3,(H,31,32,33)
InChIKeyMHFGCQPDVDSPRS-UHFFFAOYSA-N
XLogP6.82
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 11091234
(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 159356391
4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 173316064
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
CID 10152999
4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19689477
N-[6-[2-[(5-amino-2-pyridinyl)oxy]ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19689480
4-methyl-N-[3-(2-phenoxyethoxy)pyrazin-2-yl]benzenesulfonamide
CID 23075750
N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
CID 10196384
5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 70666056
N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 139913235
N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide
CID 141122630
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
CID 25099191

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide?
The IUPAC name of N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide (CID 142641860) is N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide.
What is the SMILES notation for N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide?
The canonical SMILES for N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ccc(Br)cc3)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide?
The InChIKey is MHFGCQPDVDSPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O4S/c1-3-4-5-22-8-16-26(17-9-22)38(34,35)33-28-27(23-10-6-21(2)7-11-23)29(32-20-31-28)37-19-18-36-25-14-12-24(30)13-15-25/h6-17,20H,3-5,18-19H2,1-2H3,(H,31,32,33).
What are the key properties of N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide?
N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide has a molecular weight of 596.55 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide is sourced from PubChem (CID 142641860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).