3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H20BrN3O5S — CID 19495580

IUPAC3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C20H20BrN3O5S/c21-15-3-1-2-14(12-15)18-13-19(29-23-18)20(25)22-16-4-6-17(7-5-16)30(26,27)24-8-10-28-11-9-24/h1-7,12,19H,8-11,13H2,(H,22,25)
InChIKeyDRIBURHJGFPHFY-UHFFFAOYSA-N
MW494.37 g/mol
LogP2.60
Rot. Bonds5

About 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495580) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495580
Molecular FormulaC20H20BrN3O5S
Molecular Weight494.37 g/mol
Exact Mass493.03
IUPAC Name3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C20H20BrN3O5S/c21-15-3-1-2-14(12-15)18-13-19(29-23-18)20(25)22-16-4-6-17(7-5-16)30(26,27)24-8-10-28-11-9-24/h1-7,12,19H,8-11,13H2,(H,22,25)
InChIKeyDRIBURHJGFPHFY-UHFFFAOYSA-N
XLogP2.60
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495580) is 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DRIBURHJGFPHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c21-15-3-1-2-14(12-15)18-13-19(29-23-18)20(25)22-16-4-6-17(7-5-16)30(26,27)24-8-10-28-11-9-24/h1-7,12,19H,8-11,13H2,(H,22,25).
What are the key properties of 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 494.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).