N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide

C18H21BrN2O3S2 — CID 3136178

IUPACN-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O3S2/c1-26(23,24)21(17-10-6-5-9-16(17)19)13-18(22)20-11-12-25-14-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,22)
InChIKeyZXNJAIOMNVQWGF-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.26
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide

N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide (PubChem CID 3136178) has the molecular formula C18H21BrN2O3S2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
PubChem CID3136178
Molecular FormulaC18H21BrN2O3S2
Molecular Weight457.42 g/mol
Exact Mass456.02
IUPAC NameN-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O3S2/c1-26(23,24)21(17-10-6-5-9-16(17)19)13-18(22)20-11-12-25-14-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,22)
InChIKeyZXNJAIOMNVQWGF-UHFFFAOYSA-N
XLogP3.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.26
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-[benzyl(methylsulfonyl)amino]-N-(3-bromophenyl)acetamide
CID 1021180
N-(2-cyclohexylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide
CID 2930050
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2-bromophenyl)methanesulfonamide
CID 1129527
N~2~-benzyl-N~1~-(2-bromophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2192163
N-(2-benzylsulfanylethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2223138
N~2~-(4-bromo-3-methylphenyl)-N~1~-isopropyl-N~2~-(methylsulfonyl)glycinamide
CID 2223390
2-[(4-bromobenzyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 2226940
2-[(Dimethylsulfamoyl)(phenyl)amino]-N-(2-{[(3-methylphenyl)methyl]sulfanyl}ethyl)acetamide
CID 15991427
N-(4-bromo-2-methylphenyl)-2-[methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]acetamide
CID 18111165
2-(4-bromoanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 46809714
2-[(4-Bromo-phenyl)-methanesulfonyl-amino]-N-(1-phenyl-ethyl)-acetamide
CID 2891321
N~2~-(4-bromo-3-methylphenyl)-N~1~-ethyl-N~2~-(methylsulfonyl)glycinamide
CID 2217808

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide (CID 3136178) is N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Br.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide?
The InChIKey is ZXNJAIOMNVQWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S2/c1-26(23,24)21(17-10-6-5-9-16(17)19)13-18(22)20-11-12-25-14-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,22).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide?
N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide has a molecular weight of 457.42 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 3136178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).