N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide

C16H15BrN4O4S — CID 2515806

IUPACN-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
SMILESCc1cc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)ccc1Br
InChIInChI=1S/C16H15BrN4O4S/c1-10-7-11(3-5-13(10)17)18-16(22)9-25-21-15-8-12(26(2,23)24)4-6-14(15)19-20-21/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyCJRYZPQHBJYUOP-UHFFFAOYSA-N
MW439.29 g/mol
LogP1.97
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide

N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide (PubChem CID 2515806) has the molecular formula C16H15BrN4O4S and a molecular weight of 439.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
PubChem CID2515806
Molecular FormulaC16H15BrN4O4S
Molecular Weight439.29 g/mol
Exact Mass438.00
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
SMILESCc1cc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)ccc1Br
InChIInChI=1S/C16H15BrN4O4S/c1-10-7-11(3-5-13(10)17)18-16(22)9-25-21-15-8-12(26(2,23)24)4-6-14(15)19-20-21/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyCJRYZPQHBJYUOP-UHFFFAOYSA-N
XLogP1.97
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-(6-chlorobenzotriazol-1-yl)oxyacetamide
CID 2641213
N-(3,4-difluorophenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 7701498
2-(6-methylsulfonylbenzotriazol-1-yl)oxy-N-(2,4,6-trimethylphenyl)acetamide
CID 7701541
N-(4-bromo-3-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174629
N-(3,4-difluorophenyl)-2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxyacetamide
CID 7696381
N-[(4-chlorophenyl)methyl]-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 7919325
4-[[2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]amino]-N,N-dimethylbenzamide
CID 24607409
2-(benzotriazol-1-yloxy)-N-(3-methylphenyl)acetamide
CID 7668396
2-(6-morpholin-4-ylsulfonylbenzotriazol-1-yl)oxy-N-(4-propylphenyl)acetamide
CID 24581801
N-(2-bromo-4-methylphenyl)-2-(6-chlorobenzotriazol-1-yl)oxyacetamide
CID 2695468
N-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678339
N-(3-chloro-4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697213

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide (CID 2515806) is N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide is Cc1cc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide?
The InChIKey is CJRYZPQHBJYUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4S/c1-10-7-11(3-5-13(10)17)18-16(22)9-25-21-15-8-12(26(2,23)24)4-6-14(15)19-20-21/h3-8H,9H2,1-2H3,(H,18,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide?
N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide has a molecular weight of 439.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide is sourced from PubChem (CID 2515806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).