2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C19H23BrN2O3S2 — CID 51342685

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H23BrN2O3S2/c1-15-3-5-16(6-4-15)14-26-12-11-21-19(23)13-22(27(2,24)25)18-9-7-17(20)8-10-18/h3-10H,11-14H2,1-2H3,(H,21,23)
InChIKeyBNECQXRLNQLSMV-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.57
Rot. Bonds9

About 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51342685) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID51342685
Molecular FormulaC19H23BrN2O3S2
Molecular Weight471.44 g/mol
Exact Mass470.03
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H23BrN2O3S2/c1-15-3-5-16(6-4-15)14-26-12-11-21-19(23)13-22(27(2,24)25)18-9-7-17(20)8-10-18/h3-10H,11-14H2,1-2H3,(H,21,23)
InChIKeyBNECQXRLNQLSMV-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-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 51342980
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2289046
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30245173
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2286242
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 51342685) is 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(CSCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is BNECQXRLNQLSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-15-3-5-16(6-4-15)14-26-12-11-21-19(23)13-22(27(2,24)25)18-9-7-17(20)8-10-18/h3-10H,11-14H2,1-2H3,(H,21,23).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-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-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51342685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).