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

C22H18N6O4S — CID 122312546

IUPAC1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCc1nccn1-c1cc(Oc2ccc(NS(=O)(=O)Cc3noc4ccccc34)cc2)ncn1
InChIInChI=1S/C22H18N6O4S/c1-15-23-10-11-28(15)21-12-22(25-14-24-21)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
InChIKeyHSBCWJCPIUBINR-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.85
Rot. Bonds7

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

1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (PubChem CID 122312546) 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-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
PubChem CID122312546
Molecular FormulaC22H18N6O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCc1nccn1-c1cc(Oc2ccc(NS(=O)(=O)Cc3noc4ccccc34)cc2)ncn1
InChIInChI=1S/C22H18N6O4S/c1-15-23-10-11-28(15)21-12-22(25-14-24-21)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
InChIKeyHSBCWJCPIUBINR-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-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122313302
1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310656
2-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312348
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
4-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312331
3,4-dimethyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312325
2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312575
2,4-dimethoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312584
2-chloro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312242
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide
CID 122312588

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (CID 122312546) is 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is Cc1nccn1-c1cc(Oc2ccc(NS(=O)(=O)Cc3noc4ccccc34)cc2)ncn1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The InChIKey is HSBCWJCPIUBINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-15-23-10-11-28(15)21-12-22(25-14-24-21)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-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-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-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 122312546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).