2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide

C23H23BrN2O3S2 — CID 51344104

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H23BrN2O3S2/c1-18-10-12-22(13-11-18)31(28,29)26(20-7-5-6-19(24)16-20)17-23(27)25-14-15-30-21-8-3-2-4-9-21/h2-13,16H,14-15,17H2,1H3,(H,25,27)
InChIKeyJUAKDHFPMYJVOY-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.86
Rot. Bonds9

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

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 51344104) has the molecular formula C23H23BrN2O3S2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
PubChem CID51344104
Molecular FormulaC23H23BrN2O3S2
Molecular Weight519.49 g/mol
Exact Mass518.03
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H23BrN2O3S2/c1-18-10-12-22(13-11-18)31(28,29)26(20-7-5-6-19(24)16-20)17-23(27)25-14-15-30-21-8-3-2-4-9-21/h2-13,16H,14-15,17H2,1H3,(H,25,27)
InChIKeyJUAKDHFPMYJVOY-UHFFFAOYSA-N
XLogP4.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51343326
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344397
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[2-(N-methylanilino)ethyl]acetamide
CID 30214262
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
CID 126116858
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51343907
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344954
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2176573

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (CID 51344104) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is JUAKDHFPMYJVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3S2/c1-18-10-12-22(13-11-18)31(28,29)26(20-7-5-6-19(24)16-20)17-23(27)25-14-15-30-21-8-3-2-4-9-21/h2-13,16H,14-15,17H2,1H3,(H,25,27).
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 519.49 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 51344104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).