2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C20H25BrN2O3S2 — CID 30223978

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1
InChIInChI=1S/C20H25BrN2O3S2/c1-16-7-5-8-17(13-16)15-27-12-6-11-22-20(24)14-23(28(2,25)26)19-10-4-3-9-18(19)21/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyQCRXTBIYUXOSMA-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.96
Rot. Bonds10

About 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30223978) has the molecular formula C20H25BrN2O3S2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30223978
Molecular FormulaC20H25BrN2O3S2
Molecular Weight485.47 g/mol
Exact Mass484.05
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1
InChIInChI=1S/C20H25BrN2O3S2/c1-16-7-5-8-17(13-16)15-27-12-6-11-22-20(24)14-23(28(2,25)26)19-10-4-3-9-18(19)21/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyQCRXTBIYUXOSMA-UHFFFAOYSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.96
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-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223677
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220896
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175914
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223575
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30223978) is 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1cccc(CSCCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is QCRXTBIYUXOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S2/c1-16-7-5-8-17(13-16)15-27-12-6-11-22-20(24)14-23(28(2,25)26)19-10-4-3-9-18(19)21/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,22,24).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 485.47 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30223978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).