4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

C22H18N4O4S — CID 122309101

IUPAC4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)cc1
InChIInChI=1S/C22H18N4O4S/c1-16(27)17-4-10-20(11-5-17)31(28,29)25-18-6-8-19(9-7-18)30-22-14-21(23-15-24-22)26-12-2-3-13-26/h2-15,25H,1H3
InChIKeyCIBWENUBSLYARB-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.06
Rot. Bonds7

About 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 122309101) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID122309101
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)cc1
InChIInChI=1S/C22H18N4O4S/c1-16(27)17-4-10-20(11-5-17)31(28,29)25-18-6-8-19(9-7-18)30-22-14-21(23-15-24-22)26-12-2-3-13-26/h2-15,25H,1H3
InChIKeyCIBWENUBSLYARB-UHFFFAOYSA-N
XLogP4.06
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312502
3,4-difluoro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309116
N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethanesulfonamide
CID 122308945
4-acetyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310235
5-chloro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-2-sulfonamide
CID 122309092
4-acetyl-N-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122304897
4-methoxy-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122307746
2-(4-propan-2-ylsulfonylphenyl)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309037
4-chloro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309687
4-(dimethylamino)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309038
4-cyano-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122312186
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309298

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (CID 122309101) is 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)cc1.
What is the InChIKey of 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is CIBWENUBSLYARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-16(27)17-4-10-20(11-5-17)31(28,29)25-18-6-8-19(9-7-18)30-22-14-21(23-15-24-22)26-12-2-3-13-26/h2-15,25H,1H3.
What are the key properties of 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 434.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122309101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).