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

C19H23BrN2O3S2 — CID 126033010

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccccc1CSCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C19H23BrN2O3S2/c1-15-7-3-4-8-16(15)14-26-12-11-21-19(23)13-22(27(2,24)25)18-10-6-5-9-17(18)20/h3-10H,11-14H2,1-2H3,(H,21,23)
InChIKeyQLWFZGVSUPSYKL-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.57
Rot. Bonds9

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

2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126033010) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126033010
Molecular FormulaC19H23BrN2O3S2
Molecular Weight471.44 g/mol
Exact Mass470.03
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccccc1CSCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C19H23BrN2O3S2/c1-15-7-3-4-8-16(15)14-26-12-11-21-19(23)13-22(27(2,24)25)18-10-6-5-9-17(18)20/h3-10H,11-14H2,1-2H3,(H,21,23)
InChIKeyQLWFZGVSUPSYKL-UHFFFAOYSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.57
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-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035767
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
2-(2-bromo-N-methylsulfonylanilino)-N-(2-tert-butylsulfanylethyl)acetamide
CID 2286940
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 51342568
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2176065
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223978
2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2276018
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 2286723
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2899413

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 126033010) is 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1ccccc1CSCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is QLWFZGVSUPSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-15-7-3-4-8-16(15)14-26-12-11-21-19(23)13-22(27(2,24)25)18-10-6-5-9-17(18)20/h3-10H,11-14H2,1-2H3,(H,21,23).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 471.44 g/mol, XLogP of 3.57, 9 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-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126033010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).