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

C22H18N6O4S — CID 122313302

IUPAC1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)Cc3noc4ccccc34)cc2)cc(-n2ccnc2)n1
InChIInChI=1S/C22H18N6O4S/c1-15-24-21(28-11-10-23-14-28)12-22(25-15)31-17-8-6-16(7-9-17)27-33(29,30)13-19-18-4-2-3-5-20(18)32-26-19/h2-12,14,27H,13H2,1H3
InChIKeyFZXZOJQYEYSPDC-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.85
Rot. Bonds7

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

1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide (PubChem CID 122313302) has the molecular formula C22H18N6O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
PubChem CID122313302
Molecular FormulaC22H18N6O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)Cc3noc4ccccc34)cc2)cc(-n2ccnc2)n1
InChIInChI=1S/C22H18N6O4S/c1-15-24-21(28-11-10-23-14-28)12-22(25-15)31-17-8-6-16(7-9-17)27-33(29,30)13-19-18-4-2-3-5-20(18)32-26-19/h2-12,14,27H,13H2,1H3
InChIKeyFZXZOJQYEYSPDC-UHFFFAOYSA-N
XLogP3.85
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310656
1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122312546
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]butane-1-sulfonamide
CID 122313112
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122313083
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-oxochromene-2-carboxamide
CID 122313181
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122313345
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-iodobenzamide
CID 122313331
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122312969
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide
CID 122313305

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide (CID 122313302) is 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)Cc3noc4ccccc34)cc2)cc(-n2ccnc2)n1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
The InChIKey is FZXZOJQYEYSPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-15-24-21(28-11-10-23-14-28)12-22(25-15)31-17-8-6-16(7-9-17)27-33(29,30)13-19-18-4-2-3-5-20(18)32-26-19/h2-12,14,27H,13H2,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide has a molecular weight of 462.49 g/mol, XLogP of 3.85, 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-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide is sourced from PubChem (CID 122313302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).