5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

C22H19BrN4O4S — CID 122309189

IUPAC5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1
InChIInChI=1S/C22H19BrN4O4S/c1-2-30-19-10-5-16(23)13-20(19)32(28,29)26-17-6-8-18(9-7-17)31-22-14-21(24-15-25-22)27-11-3-4-12-27/h3-15,26H,2H2,1H3
InChIKeyQPEIRXFYOKREGZ-UHFFFAOYSA-N
MW515.39 g/mol
LogP5.02
Rot. Bonds8

About 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 122309189) has the molecular formula C22H19BrN4O4S and a molecular weight of 515.39 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID122309189
Molecular FormulaC22H19BrN4O4S
Molecular Weight515.39 g/mol
Exact Mass514.03
IUPAC Name5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1
InChIInChI=1S/C22H19BrN4O4S/c1-2-30-19-10-5-16(23)13-20(19)32(28,29)26-17-6-8-18(9-7-17)31-22-14-21(24-15-25-22)27-11-3-4-12-27/h3-15,26H,2H2,1H3
InChIKeyQPEIRXFYOKREGZ-UHFFFAOYSA-N
XLogP5.02
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethanesulfonamide
CID 122308945
5-bromo-2-ethoxy-N-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122304985
5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072952
5-chloro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-2-sulfonamide
CID 122309092
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
4-acetyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309101
3,4-difluoro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309116
2-bromo-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122312181
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122311965
5-bromo-N-(4-cyanophenyl)-2-ethoxybenzenesulfonamide
CID 7939000
2-methoxy-5-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309320

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (CID 122309189) is 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is QPEIRXFYOKREGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O4S/c1-2-30-19-10-5-16(23)13-20(19)32(28,29)26-17-6-8-18(9-7-17)31-22-14-21(24-15-25-22)27-11-3-4-12-27/h3-15,26H,2H2,1H3.
What are the key properties of 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 515.39 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122309189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).