2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide

C22H21BrN2O3S2 — CID 51343326

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C22H21BrN2O3S2/c23-18-8-7-9-19(16-18)25(30(27,28)21-12-5-2-6-13-21)17-22(26)24-14-15-29-20-10-3-1-4-11-20/h1-13,16H,14-15,17H2,(H,24,26)
InChIKeyNSIMXCNBHAXJGM-UHFFFAOYSA-N
MW505.46 g/mol
LogP4.55
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 51343326) has the molecular formula C22H21BrN2O3S2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID51343326
Molecular FormulaC22H21BrN2O3S2
Molecular Weight505.46 g/mol
Exact Mass504.02
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C22H21BrN2O3S2/c23-18-8-7-9-19(16-18)25(30(27,28)21-12-5-2-6-13-21)17-22(26)24-14-15-29-20-10-3-1-4-11-20/h1-13,16H,14-15,17H2,(H,24,26)
InChIKeyNSIMXCNBHAXJGM-UHFFFAOYSA-N
XLogP4.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.55
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-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344104
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2176573
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343359
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725
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-[N-(benzenesulfonyl)anilino]-N-[2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]ethyl]acetamide
CID 21212069
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-(N-(4-fluorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30249007

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide (CID 51343326) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is NSIMXCNBHAXJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S2/c23-18-8-7-9-19(16-18)25(30(27,28)21-12-5-2-6-13-21)17-22(26)24-14-15-29-20-10-3-1-4-11-20/h1-13,16H,14-15,17H2,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 505.46 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 51343326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).