3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline

C20H21N3O4S — CID 86919018

IUPAC3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline
SMILESO=S(=O)(c1cccc(NCc2cc(-c3ccccc3)no2)c1)N1CCOCC1
InChIInChI=1S/C20H21N3O4S/c24-28(25,23-9-11-26-12-10-23)19-8-4-7-17(13-19)21-15-18-14-20(22-27-18)16-5-2-1-3-6-16/h1-8,13-14,21H,9-12,15H2
InChIKeyCBKAGXUEFSBUEY-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.97
Rot. Bonds6

About 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline

3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline (PubChem CID 86919018) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline
PubChem CID86919018
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline
SMILESO=S(=O)(c1cccc(NCc2cc(-c3ccccc3)no2)c1)N1CCOCC1
InChIInChI=1S/C20H21N3O4S/c24-28(25,23-9-11-26-12-10-23)19-8-4-7-17(13-19)21-15-18-14-20(22-27-18)16-5-2-1-3-6-16/h1-8,13-14,21H,9-12,15H2
InChIKeyCBKAGXUEFSBUEY-UHFFFAOYSA-N
XLogP2.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
The IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline (CID 86919018) is 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline is O=S(=O)(c1cccc(NCc2cc(-c3ccccc3)no2)c1)N1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
The InChIKey is CBKAGXUEFSBUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-28(25,23-9-11-26-12-10-23)19-8-4-7-17(13-19)21-15-18-14-20(22-27-18)16-5-2-1-3-6-16/h1-8,13-14,21H,9-12,15H2.
What are the key properties of 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline has a molecular weight of 399.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline is sourced from PubChem (CID 86919018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).