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

C10H6BrCl3N2O3S — CID 18617286

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1Br
InChIInChI=1S/C10H6BrCl3N2O3S/c1-4-9(11)10(19-15-4)16-20(17,18)8-3-6(13)5(12)2-7(8)14/h2-3,16H,1H3
InChIKeyYXKDNGMADBWIQP-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.51
Rot. Bonds3

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

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide (PubChem CID 18617286) has the molecular formula C10H6BrCl3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide
PubChem CID18617286
Molecular FormulaC10H6BrCl3N2O3S
Molecular Weight420.50 g/mol
Exact Mass417.83
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1Br
InChIInChI=1S/C10H6BrCl3N2O3S/c1-4-9(11)10(19-15-4)16-20(17,18)8-3-6(13)5(12)2-7(8)14/h2-3,16H,1H3
InChIKeyYXKDNGMADBWIQP-UHFFFAOYSA-N
XLogP4.51
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,3-dichlorobenzenesulfonamide
CID 18617376
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-chlorobenzenesulfonamide
CID 18617374
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,6-trimethylbenzenesulfonamide
CID 15453209
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-2-methylbenzenesulfonamide
CID 10714421
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-nitrobenzenesulfonamide
CID 18617344
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-5-thiophen-2-ylfuran-2-sulfonamide
CID 174364946
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-5-(4-ethylphenyl)thiophene-2-sulfonamide
CID 23445288
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-5-(4-methoxyphenyl)thiophene-2-sulfonamide
CID 23445238
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(4-methoxyphenyl)-4-phenylbenzenesulfonamide
CID 174377463
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-(4-methoxyphenyl)benzenesulfonamide
CID 15453187
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(2-phenylethenyl)thiophene-3-sulfonamide
CID 54011826

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide (CID 18617286) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide is Cc1noc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1Br.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is YXKDNGMADBWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl3N2O3S/c1-4-9(11)10(19-15-4)16-20(17,18)8-3-6(13)5(12)2-7(8)14/h2-3,16H,1H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 420.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 18617286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).