[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H12BrN3O4S — CID 168683315

IUPAC[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C12H12BrN3O4S/c13-8-1-2-10-9(4-8)15-12(20-10)16-5-7(3-11(16)17)6-21(14,18)19/h1-2,4,7H,3,5-6H2,(H2,14,18,19)
InChIKeyUQMVYHIVPBIMEG-UHFFFAOYSA-N
MW374.22 g/mol
LogP1.23
Rot. Bonds3

About [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168683315) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168683315
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C12H12BrN3O4S/c13-8-1-2-10-9(4-8)15-12(20-10)16-5-7(3-11(16)17)6-21(14,18)19/h1-2,4,7H,3,5-6H2,(H2,14,18,19)
InChIKeyUQMVYHIVPBIMEG-UHFFFAOYSA-N
XLogP1.23
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one
CID 168658564
1-(5-bromo-1,3-benzoxazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686637
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664257
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717
1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712938
[1-(6-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681589
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 168683247
[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683033
[1-(5-bromo-3-hydroxy-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682336
[1-(5-bromo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681534
[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683300

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168683315) is [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2nc3cc(Br)ccc3o2)C1.
What is the InChIKey of [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is UQMVYHIVPBIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c13-8-1-2-10-9(4-8)15-12(20-10)16-5-7(3-11(16)17)6-21(14,18)19/h1-2,4,7H,3,5-6H2,(H2,14,18,19).
What are the key properties of [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168683315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).