N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C24H25BrN2O4S2 — CID 126415213

IUPACN-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C24H25BrN2O4S2/c1-4-31-23-8-6-5-7-22(23)27(33(29,30)20-12-10-19(32-3)11-13-20)16-24(28)26-18-9-14-21(25)17(2)15-18/h5-15H,4,16H2,1-3H3,(H,26,28)
InChIKeyRKOHOTCLUYBATF-UHFFFAOYSA-N
MW549.51 g/mol
LogP5.71
Rot. Bonds9

About N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 126415213) has the molecular formula C24H25BrN2O4S2 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID126415213
Molecular FormulaC24H25BrN2O4S2
Molecular Weight549.51 g/mol
Exact Mass548.04
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C24H25BrN2O4S2/c1-4-31-23-8-6-5-7-22(23)27(33(29,30)20-12-10-19(32-3)11-13-20)16-24(28)26-18-9-14-21(25)17(2)15-18/h5-15H,4,16H2,1-3H3,(H,26,28)
InChIKeyRKOHOTCLUYBATF-UHFFFAOYSA-N
XLogP5.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415342
N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126412632
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2232080
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519780
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(3,5-dimethylphenyl)acetamide
CID 51345275
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-2-ylacetamide
CID 30171565
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3297636
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(4-methylphenyl)acetamide
CID 1364387
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 46769210
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94864725

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 126415213) is N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is RKOHOTCLUYBATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4S2/c1-4-31-23-8-6-5-7-22(23)27(33(29,30)20-12-10-19(32-3)11-13-20)16-24(28)26-18-9-14-21(25)17(2)15-18/h5-15H,4,16H2,1-3H3,(H,26,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 549.51 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126415213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).