2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide

C23H21Cl2N5O3S — CID 122313640

IUPAC2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C23H21Cl2N5O3S/c1-13-9-21(20(25)10-19(13)24)34(31,32)29-17-5-7-18(8-6-17)33-23-11-22(27-16(4)28-23)30-12-26-14(2)15(30)3/h5-12,29H,1-4H3
InChIKeyRUYGNGNLGUTKRH-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.80
Rot. Bonds6

About 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide

2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide (PubChem CID 122313640) has the molecular formula C23H21Cl2N5O3S and a molecular weight of 518.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
PubChem CID122313640
Molecular FormulaC23H21Cl2N5O3S
Molecular Weight518.43 g/mol
Exact Mass517.07
IUPAC Name2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C23H21Cl2N5O3S/c1-13-9-21(20(25)10-19(13)24)34(31,32)29-17-5-7-18(8-6-17)33-23-11-22(27-16(4)28-23)30-12-26-14(2)15(30)3/h5-12,29H,1-4H3
InChIKeyRUYGNGNLGUTKRH-UHFFFAOYSA-N
XLogP5.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122313454
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122313487
5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide
CID 122313646
2,4,5-trimethyl-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312715
5-chloro-2-methyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310988
5-chloro-2-methyl-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312878
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122313569
2-chloro-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312728
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 122313433
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122313660
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]naphthalene-1-sulfonamide
CID 122314037
5-chloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 122307201

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide (CID 122313640) is 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)cc(-n2cnc(C)c2C)n1.
What is the InChIKey of 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
The InChIKey is RUYGNGNLGUTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3S/c1-13-9-21(20(25)10-19(13)24)34(31,32)29-17-5-7-18(8-6-17)33-23-11-22(27-16(4)28-23)30-12-26-14(2)15(30)3/h5-12,29H,1-4H3.
What are the key properties of 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide has a molecular weight of 518.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 122313640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).