2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide

C13H16BrN3O4S — CID 23164462

IUPAC2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
SMILESNCC(=O)N(CC1CC(Br)=NO1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H16BrN3O4S/c14-12-6-11(21-16-12)8-17(13(18)7-15)22(19,20)9-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2
InChIKeyQXDJJXKYHIIKBK-UHFFFAOYSA-N
MW390.26 g/mol
LogP0.80
Rot. Bonds6

About 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide

2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide (PubChem CID 23164462) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
PubChem CID23164462
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC Name2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
SMILESNCC(=O)N(CC1CC(Br)=NO1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H16BrN3O4S/c14-12-6-11(21-16-12)8-17(13(18)7-15)22(19,20)9-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2
InChIKeyQXDJJXKYHIIKBK-UHFFFAOYSA-N
XLogP0.80
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide?
The IUPAC name of 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide (CID 23164462) is 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide is NCC(=O)N(CC1CC(Br)=NO1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide?
The InChIKey is QXDJJXKYHIIKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c14-12-6-11(21-16-12)8-17(13(18)7-15)22(19,20)9-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2.
What are the key properties of 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide?
2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide has a molecular weight of 390.26 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzylsulfonyl-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide is sourced from PubChem (CID 23164462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).