3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

C20H16ClN5O3S — CID 122309917

IUPAC3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4cccn4)ncn3)cc2)cc1Cl
InChIInChI=1S/C20H16ClN5O3S/c1-14-3-8-17(11-18(14)21)30(27,28)25-15-4-6-16(7-5-15)29-20-12-19(22-13-23-20)26-10-2-9-24-26/h2-13,25H,1H3
InChIKeyNQRJUBDIKTWPPK-UHFFFAOYSA-N
MW441.90 g/mol
LogP4.22
Rot. Bonds6

About 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 122309917) has the molecular formula C20H16ClN5O3S and a molecular weight of 441.90 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID122309917
Molecular FormulaC20H16ClN5O3S
Molecular Weight441.90 g/mol
Exact Mass441.07
IUPAC Name3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4cccn4)ncn3)cc2)cc1Cl
InChIInChI=1S/C20H16ClN5O3S/c1-14-3-8-17(11-18(14)21)30(27,28)25-15-4-6-16(7-5-15)29-20-12-19(22-13-23-20)26-10-2-9-24-26/h2-13,25H,1H3
InChIKeyNQRJUBDIKTWPPK-UHFFFAOYSA-N
XLogP4.22
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309687
3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309872
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122311802
3,4-dimethyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312325
1-(3-chlorophenyl)-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122309912
N-[5-[[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 122309910
3,4-difluoro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309116
4-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312331
3-chloro-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122311973
4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337415
3,5-difluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310247

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (CID 122309917) is 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4cccn4)ncn3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is NQRJUBDIKTWPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3S/c1-14-3-8-17(11-18(14)21)30(27,28)25-15-4-6-16(7-5-15)29-20-12-19(22-13-23-20)26-10-2-9-24-26/h2-13,25H,1H3.
What are the key properties of 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 441.90 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122309917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).