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

C34H26Br2N4O10S2 — CID 162219744

IUPAC4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2)c1Br.Cc1noc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2)c1Br
InChIInChI=1S/2C17H13BrN2O5S/c2*1-10-16(18)17(25-19-10)20-26(21,22)13-5-2-11(3-6-13)12-4-7-14-15(8-12)24-9-23-14/h2*2-8,20H,9H2,1H3
InChIKeyZTYNPOONDZGZIE-UHFFFAOYSA-N
MW874.54 g/mol
LogP7.88
Rot. Bonds8

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

4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 162219744) has the molecular formula C34H26Br2N4O10S2 and a molecular weight of 874.54 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID162219744
Molecular FormulaC34H26Br2N4O10S2
Molecular Weight874.54 g/mol
Exact Mass871.95
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2)c1Br.Cc1noc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2)c1Br
InChIInChI=1S/2C17H13BrN2O5S/c2*1-10-16(18)17(25-19-10)20-26(21,22)13-5-2-11(3-6-13)12-4-7-14-15(8-12)24-9-23-14/h2*2-8,20H,9H2,1H3
InChIKeyZTYNPOONDZGZIE-UHFFFAOYSA-N
XLogP7.88
TPSA181.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.54
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

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)-4-nitrobenzenesulfonamide
CID 18617344
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-chlorobenzenesulfonamide
CID 18617374
1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide
CID 90512835
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)-2-(4-methoxyphenyl)-4-phenylbenzenesulfonamide
CID 174377463
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-2-methylbenzenesulfonamide
CID 10714421
N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-sulfonamide
CID 112503122
5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,4,5-trichlorobenzenesulfonamide
CID 18617286
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110731011
1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone
CID 158312027

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 162219744) is 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2)c1Br.Cc1noc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2)c1Br.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is ZTYNPOONDZGZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13BrN2O5S/c2*1-10-16(18)17(25-19-10)20-26(21,22)13-5-2-11(3-6-13)12-4-7-14-15(8-12)24-9-23-14/h2*2-8,20H,9H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 874.54 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 162219744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).