1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide

C10H11BrN2O3S — CID 12507005

IUPAC1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)Cc1noc2ccc(Br)cc12
InChIInChI=1S/C10H11BrN2O3S/c1-13(2)17(14,15)6-9-8-5-7(11)3-4-10(8)16-12-9/h3-5H,6H2,1-2H3
InChIKeyJNDISOKPWPXHQS-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.98
Rot. Bonds3

About 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide

1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide (PubChem CID 12507005) has the molecular formula C10H11BrN2O3S and a molecular weight of 319.18 g/mol. Its IUPAC name is 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide
PubChem CID12507005
Molecular FormulaC10H11BrN2O3S
Molecular Weight319.18 g/mol
Exact Mass317.97
IUPAC Name1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)Cc1noc2ccc(Br)cc12
InChIInChI=1S/C10H11BrN2O3S/c1-13(2)17(14,15)6-9-8-5-7(11)3-4-10(8)16-12-9/h3-5H,6H2,1-2H3
InChIKeyJNDISOKPWPXHQS-UHFFFAOYSA-N
XLogP1.98
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide (CID 12507005) is 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)Cc1noc2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide?
The InChIKey is JNDISOKPWPXHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3S/c1-13(2)17(14,15)6-9-8-5-7(11)3-4-10(8)16-12-9/h3-5H,6H2,1-2H3.
What are the key properties of 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide?
1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide has a molecular weight of 319.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,2-benzoxazol-3-yl)-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 12507005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).