5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide

C18H18BrN3O6S2 — CID 2473949

IUPAC5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C18H18BrN3O6S2/c1-3-27-16-9-4-13(19)11-17(16)30(25,26)21-14-5-7-15(8-6-14)29(23,24)22-18-10-12(2)28-20-18/h4-11,21H,3H2,1-2H3,(H,20,22)
InChIKeyAVECTAYKORBXBN-UHFFFAOYSA-N
MW516.40 g/mol
LogP3.75
Rot. Bonds8

About 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 2473949) has the molecular formula C18H18BrN3O6S2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID2473949
Molecular FormulaC18H18BrN3O6S2
Molecular Weight516.40 g/mol
Exact Mass514.98
IUPAC Name5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C18H18BrN3O6S2/c1-3-27-16-9-4-13(19)11-17(16)30(25,26)21-14-5-7-15(8-6-14)29(23,24)22-18-10-12(2)28-20-18/h4-11,21H,3H2,1-2H3,(H,20,22)
InChIKeyAVECTAYKORBXBN-UHFFFAOYSA-N
XLogP3.75
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-diethoxy-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 9067995
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
5-bromo-2-ethoxy-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63822427
5-bromo-N-(4-cyanophenyl)-2-ethoxybenzenesulfonamide
CID 7939000
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
CID 149149977
5-bromo-2-methoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 17094246
5-bromo-2-methoxy-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 25048503
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 153356564

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide (CID 2473949) is 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is AVECTAYKORBXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6S2/c1-3-27-16-9-4-13(19)11-17(16)30(25,26)21-14-5-7-15(8-6-14)29(23,24)22-18-10-12(2)28-20-18/h4-11,21H,3H2,1-2H3,(H,20,22).
What are the key properties of 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 516.40 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 2473949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).