4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

C22H21N5O4S — CID 122313083

IUPAC4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4ccnc4)nc(C)n3)cc2)cc1
InChIInChI=1S/C22H21N5O4S/c1-3-30-18-8-10-20(11-9-18)32(28,29)26-17-4-6-19(7-5-17)31-22-14-21(24-16(2)25-22)27-13-12-23-15-27/h4-15,26H,3H2,1-2H3
InChIKeyXRPXKRXYMCHTEZ-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.96
Rot. Bonds8

About 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 122313083) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID122313083
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4ccnc4)nc(C)n3)cc2)cc1
InChIInChI=1S/C22H21N5O4S/c1-3-30-18-8-10-20(11-9-18)32(28,29)26-17-4-6-19(7-5-17)31-22-14-21(24-16(2)25-22)27-13-12-23-15-27/h4-15,26H,3H2,1-2H3
InChIKeyXRPXKRXYMCHTEZ-UHFFFAOYSA-N
XLogP3.96
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122313345
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]butane-1-sulfonamide
CID 122313112
1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide
CID 122313305
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 122313308
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309298
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122312969
5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide
CID 122313251
4-cyano-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122312186
2,4-diethoxy-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122306490
2-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]butanamide
CID 122312976
4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310826
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122312170

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (CID 122313083) is 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4ccnc4)nc(C)n3)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is XRPXKRXYMCHTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-3-30-18-8-10-20(11-9-18)32(28,29)26-17-4-6-19(7-5-17)31-22-14-21(24-16(2)25-22)27-13-12-23-15-27/h4-15,26H,3H2,1-2H3.
What are the key properties of 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 451.51 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122313083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).