N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide

C27H29FN4O5S — CID 44554977

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide
SMILESCCOCc1cc(COc2nc(C)nc(C)c2F)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C27H29FN4O5S/c1-6-35-15-21-13-20(14-36-27-25(28)17(3)29-19(5)30-27)11-12-22(21)23-9-7-8-10-24(23)38(33,34)32-26-16(2)18(4)37-31-26/h7-13H,6,14-15H2,1-5H3,(H,31,32)
InChIKeyPCPIHLYALAAVDN-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.42
Rot. Bonds10

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide (PubChem CID 44554977) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide
PubChem CID44554977
Molecular FormulaC27H29FN4O5S
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide
SMILESCCOCc1cc(COc2nc(C)nc(C)c2F)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C27H29FN4O5S/c1-6-35-15-21-13-20(14-36-27-25(28)17(3)29-19(5)30-27)11-12-22(21)23-9-7-8-10-24(23)38(33,34)32-26-16(2)18(4)37-31-26/h7-13H,6,14-15H2,1-5H3,(H,31,32)
InChIKeyPCPIHLYALAAVDN-UHFFFAOYSA-N
XLogP5.42
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide (CID 44554977) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide is CCOCc1cc(COc2nc(C)nc(C)c2F)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide?
The InChIKey is PCPIHLYALAAVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-6-35-15-21-13-20(14-36-27-25(28)17(3)29-19(5)30-27)11-12-22(21)23-9-7-8-10-24(23)38(33,34)32-26-16(2)18(4)37-31-26/h7-13H,6,14-15H2,1-5H3,(H,31,32).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide has a molecular weight of 540.62 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44554977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).