N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide

C9H11BrN4O3S — CID 167791911

IUPACN-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide
SMILESCc1onc(CNS(=O)(=O)c2cn(C)cn2)c1Br
InChIInChI=1S/C9H11BrN4O3S/c1-6-9(10)7(13-17-6)3-12-18(15,16)8-4-14(2)5-11-8/h4-5,12H,3H2,1-2H3
InChIKeyKMSBTUKNMCNNJB-UHFFFAOYSA-N
MW335.18 g/mol
LogP0.96
Rot. Bonds4

About N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide

N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 167791911) has the molecular formula C9H11BrN4O3S and a molecular weight of 335.18 g/mol. Its IUPAC name is N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide
PubChem CID167791911
Molecular FormulaC9H11BrN4O3S
Molecular Weight335.18 g/mol
Exact Mass333.97
IUPAC NameN-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide
SMILESCc1onc(CNS(=O)(=O)c2cn(C)cn2)c1Br
InChIInChI=1S/C9H11BrN4O3S/c1-6-9(10)7(13-17-6)3-12-18(15,16)8-4-14(2)5-11-8/h4-5,12H,3H2,1-2H3
InChIKeyKMSBTUKNMCNNJB-UHFFFAOYSA-N
XLogP0.96
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide (CID 167791911) is N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide is Cc1onc(CNS(=O)(=O)c2cn(C)cn2)c1Br.
What is the InChIKey of N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KMSBTUKNMCNNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O3S/c1-6-9(10)7(13-17-6)3-12-18(15,16)8-4-14(2)5-11-8/h4-5,12H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide?
N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 335.18 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 167791911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).