4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide

C28H30N4O4S — CID 173316064

IUPAC4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccn2)cc1
InChIInChI=1S/C28H30N4O4S/c1-20-8-10-21(11-9-20)25-26(32-37(33,34)23-14-12-22(13-15-23)28(2,3)4)30-19-31-27(25)36-18-17-35-24-7-5-6-16-29-24/h5-16,19H,17-18H2,1-4H3,(H,30,31,32)
InChIKeyJODWRKNEAIMPAW-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.40
Rot. Bonds9

About 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 173316064) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID173316064
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccn2)cc1
InChIInChI=1S/C28H30N4O4S/c1-20-8-10-21(11-9-20)25-26(32-37(33,34)23-14-12-22(13-15-23)28(2,3)4)30-19-31-27(25)36-18-17-35-24-7-5-6-16-29-24/h5-16,19H,17-18H2,1-4H3,(H,30,31,32)
InChIKeyJODWRKNEAIMPAW-UHFFFAOYSA-N
XLogP5.40
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-pyridin-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11767155
N-[6-[2-[(5-amino-2-pyridinyl)oxy]ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19689480
N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 139913235
4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19689477
4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 10282269
N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 11091234
(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23393995
4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 18931087
4-chloro-N-[6-(2-hydroxyethoxy)-5-(4-phenylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735421
4-methyl-N-[3-(2-phenoxyethoxy)pyrazin-2-yl]benzenesulfonamide
CID 23075750
N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 18184210
N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
CID 142641860

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide (CID 173316064) is 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is JODWRKNEAIMPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-20-8-10-21(11-9-20)25-26(32-37(33,34)23-14-12-22(13-15-23)28(2,3)4)30-19-31-27(25)36-18-17-35-24-7-5-6-16-29-24/h5-16,19H,17-18H2,1-4H3,(H,30,31,32).
What are the key properties of 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 518.64 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 173316064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).