4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C19H13Cl2FN6O3S — CID 71717502

IUPAC4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNC1=NCN=C1c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H13Cl2FN6O3S/c20-10-1-2-14(11(5-10)18-19(23)27-9-26-18)31-15-7-13(22)16(6-12(15)21)32(29,30)28-17-3-4-24-8-25-17/h1-8H,9H2,(H2,23,27)(H,24,25,28)
InChIKeyVZYNBDRKDOXQEQ-UHFFFAOYSA-N
MW495.32 g/mol
LogP3.63
Rot. Bonds6

About 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71717502) has the molecular formula C19H13Cl2FN6O3S and a molecular weight of 495.32 g/mol. Its IUPAC name is 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71717502
Molecular FormulaC19H13Cl2FN6O3S
Molecular Weight495.32 g/mol
Exact Mass494.01
IUPAC Name4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNC1=NCN=C1c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H13Cl2FN6O3S/c20-10-1-2-14(11(5-10)18-19(23)27-9-26-18)31-15-7-13(22)16(6-12(15)21)32(29,30)28-17-3-4-24-8-25-17/h1-8H,9H2,(H2,23,27)(H,24,25,28)
InChIKeyVZYNBDRKDOXQEQ-UHFFFAOYSA-N
XLogP3.63
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313
4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711866
5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134585551
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716293
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 134611849
3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid
CID 90460813
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719317
2,5-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711783
4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465995

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 71717502) is 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is NC1=NCN=C1c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is VZYNBDRKDOXQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN6O3S/c20-10-1-2-14(11(5-10)18-19(23)27-9-26-18)31-15-7-13(22)16(6-12(15)21)32(29,30)28-17-3-4-24-8-25-17/h1-8H,9H2,(H2,23,27)(H,24,25,28).
What are the key properties of 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 495.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71717502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).