N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine

C22H24N2O6S — CID 18439737

IUPACN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(OC4CCOC4)c3)o2)c1
InChIInChI=1S/C22H24N2O6S/c1-3-31(25,26)18-7-8-20(27-2)19(12-18)24-22-23-13-21(30-22)15-5-4-6-16(11-15)29-17-9-10-28-14-17/h4-8,11-13,17H,3,9-10,14H2,1-2H3,(H,23,24)
InChIKeyQRQKIEXBAGACTI-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.06
Rot. Bonds8

About N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine

N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine (PubChem CID 18439737) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine
PubChem CID18439737
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(OC4CCOC4)c3)o2)c1
InChIInChI=1S/C22H24N2O6S/c1-3-31(25,26)18-7-8-20(27-2)19(12-18)24-22-23-13-21(30-22)15-5-4-6-16(11-15)29-17-9-10-28-14-17/h4-8,11-13,17H,3,9-10,14H2,1-2H3,(H,23,24)
InChIKeyQRQKIEXBAGACTI-UHFFFAOYSA-N
XLogP4.06
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine?
The IUPAC name of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine (CID 18439737) is N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine.
What is the SMILES notation for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine?
The canonical SMILES for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(OC4CCOC4)c3)o2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine?
The InChIKey is QRQKIEXBAGACTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-31(25,26)18-7-8-20(27-2)19(12-18)24-22-23-13-21(30-22)15-5-4-6-16(11-15)29-17-9-10-28-14-17/h4-8,11-13,17H,3,9-10,14H2,1-2H3,(H,23,24).
What are the key properties of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine?
N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine has a molecular weight of 444.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 18439737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).