N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide

C10H8BrN3O5S — CID 22411376

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C10H8BrN3O5S/c1-6-9(11)10(19-12-6)13-20(17,18)8-5-3-2-4-7(8)14(15)16/h2-5,13H,1H3
InChIKeyWLRUSUWIKCSPQG-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.45
Rot. Bonds4

About N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide (PubChem CID 22411376) has the molecular formula C10H8BrN3O5S and a molecular weight of 362.16 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
PubChem CID22411376
Molecular FormulaC10H8BrN3O5S
Molecular Weight362.16 g/mol
Exact Mass360.94
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C10H8BrN3O5S/c1-6-9(11)10(19-12-6)13-20(17,18)8-5-3-2-4-7(8)14(15)16/h2-5,13H,1H3
InChIKeyWLRUSUWIKCSPQG-UHFFFAOYSA-N
XLogP2.45
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(2-nitrophenyl)benzenesulfonamide
CID 10809354
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide
CID 18617344
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,3-dichlorobenzenesulfonamide
CID 18617376
N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 694816
N-(6-bromo-2-methyl-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 103907930
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 43547583
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzenesulfonamide
CID 79736459
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide
CID 18617286
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,6-trimethylbenzenesulfonamide
CID 15453209

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide (CID 22411376) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1Br.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The InChIKey is WLRUSUWIKCSPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O5S/c1-6-9(11)10(19-12-6)13-20(17,18)8-5-3-2-4-7(8)14(15)16/h2-5,13H,1H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide has a molecular weight of 362.16 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22411376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).