1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide

C24H22N6O4S — CID 122310656

IUPAC1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)Cc4noc5ccccc45)cc3)nc(C)n2)n1
InChIInChI=1S/C24H22N6O4S/c1-15-12-16(2)30(27-15)23-13-24(26-17(3)25-23)33-19-10-8-18(9-11-19)29-35(31,32)14-21-20-6-4-5-7-22(20)34-28-21/h4-13,29H,14H2,1-3H3
InChIKeyCCPHYGFVBBXCMH-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.46
Rot. Bonds7

About 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide (PubChem CID 122310656) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
PubChem CID122310656
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)Cc4noc5ccccc45)cc3)nc(C)n2)n1
InChIInChI=1S/C24H22N6O4S/c1-15-12-16(2)30(27-15)23-13-24(26-17(3)25-23)33-19-10-8-18(9-11-19)29-35(31,32)14-21-20-6-4-5-7-22(20)34-28-21/h4-13,29H,14H2,1-3H3
InChIKeyCCPHYGFVBBXCMH-UHFFFAOYSA-N
XLogP4.46
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122313302
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122310636
1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122312546
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
CID 122310436
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
N-[2-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenoxy]ethyl]acetamide
CID 90624645
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 122310639
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122310468
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
1-(3-fluorophenyl)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310997

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide (CID 122310656) is 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide is Cc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)Cc4noc5ccccc45)cc3)nc(C)n2)n1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The InChIKey is CCPHYGFVBBXCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-15-12-16(2)30(27-15)23-13-24(26-17(3)25-23)33-19-10-8-18(9-11-19)29-35(31,32)14-21-20-6-4-5-7-22(20)34-28-21/h4-13,29H,14H2,1-3H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 122310656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).