3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide

C23H21ClFN5O3S — CID 122310987

IUPAC3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C23H21ClFN5O3S/c1-13-14(2)28-30(15(13)3)22-12-23(27-16(4)26-22)33-18-7-5-17(6-8-18)29-34(31,32)19-9-10-21(25)20(24)11-19/h5-12,29H,1-4H3
InChIKeyILUUUJSNSSYHGF-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.28
Rot. Bonds6

About 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 122310987) has the molecular formula C23H21ClFN5O3S and a molecular weight of 501.97 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID122310987
Molecular FormulaC23H21ClFN5O3S
Molecular Weight501.97 g/mol
Exact Mass501.10
IUPAC Name3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C23H21ClFN5O3S/c1-13-14(2)28-30(15(13)3)22-12-23(27-16(4)26-22)33-18-7-5-17(6-8-18)29-34(31,32)19-9-10-21(25)20(24)11-19/h5-12,29H,1-4H3
InChIKeyILUUUJSNSSYHGF-UHFFFAOYSA-N
XLogP5.28
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-difluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311005
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310809
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122310847
5-chloro-2-methyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310988
4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310826
1-(3-fluorophenyl)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310997
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
CID 122310436
3-chloro-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 889995
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122310468
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122305881
3-(trifluoromethyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122305886
2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
CID 122311070

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (CID 122310987) is 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)cc(-n2nc(C)c(C)c2C)n1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is ILUUUJSNSSYHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3S/c1-13-14(2)28-30(15(13)3)22-12-23(27-16(4)26-22)33-18-7-5-17(6-8-18)29-34(31,32)19-9-10-21(25)20(24)11-19/h5-12,29H,1-4H3.
What are the key properties of 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 501.97 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122310987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).