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

C10H8BrN3O5S — CID 18617344

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C10H8BrN3O5S/c1-6-9(11)10(19-12-6)13-20(17,18)8-4-2-7(3-5-8)14(15)16/h2-5,13H,1H3
InChIKeyWBNIPOYXTLRYMD-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.45
Rot. Bonds4

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

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide (PubChem CID 18617344) 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)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide
PubChem CID18617344
Molecular FormulaC10H8BrN3O5S
Molecular Weight362.16 g/mol
Exact Mass360.94
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C10H8BrN3O5S/c1-6-9(11)10(19-12-6)13-20(17,18)8-4-2-7(3-5-8)14(15)16/h2-5,13H,1H3
InChIKeyWBNIPOYXTLRYMD-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-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
CID 22411376
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-(4-methoxyphenyl)benzenesulfonamide
CID 15453187
4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 162219744
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-chlorobenzenesulfonamide
CID 18617374
N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide
CID 141414514
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,6-trimethylbenzenesulfonamide
CID 15453209
N-(5-methyl-1,2-oxazol-3-yl)-4-(4-nitrophenoxy)benzenesulfonamide
CID 2907889
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,3-dichlorobenzenesulfonamide
CID 18617376
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5344
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbenzenesulfonamide
CID 65487179

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide (CID 18617344) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1Br.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WBNIPOYXTLRYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O5S/c1-6-9(11)10(19-12-6)13-20(17,18)8-4-2-7(3-5-8)14(15)16/h2-5,13H,1H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-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)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 18617344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).