2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide

C17H19BrN2O3S2 — CID 17052672

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C17H19BrN2O3S2/c1-12-10-13(8-9-14(12)18)20(25(3,22)23)11-17(21)19-15-6-4-5-7-16(15)24-2/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyNVLJBLLDBVELPP-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.88
Rot. Bonds6

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 17052672) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
PubChem CID17052672
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C17H19BrN2O3S2/c1-12-10-13(8-9-14(12)18)20(25(3,22)23)11-17(21)19-15-6-4-5-7-16(15)24-2/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyNVLJBLLDBVELPP-UHFFFAOYSA-N
XLogP3.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43898384
2-(3-bromo-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4876024
2-(2-bromo-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 2209148
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2228984
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-iodophenyl)acetamide
CID 126378158
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 17052667
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 48557581
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 92686139
N-(4-bromo-3-methylphenyl)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetamide
CID 1338903
N-(4-bromo-3-methylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 2281663
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide
CID 2224772
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 53280656

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide (CID 17052672) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is NVLJBLLDBVELPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c1-12-10-13(8-9-14(12)18)20(25(3,22)23)11-17(21)19-15-6-4-5-7-16(15)24-2/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 443.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 17052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).