2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

C21H27BrN2O3S2 — CID 30245173

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(CSCCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27BrN2O3S2/c1-16-5-7-18(8-6-16)15-28-12-4-11-23-21(25)14-24(29(3,26)27)19-9-10-20(22)17(2)13-19/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyCMXLKKSLUYPQRL-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.27
Rot. Bonds10

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30245173) has the molecular formula C21H27BrN2O3S2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30245173
Molecular FormulaC21H27BrN2O3S2
Molecular Weight499.50 g/mol
Exact Mass498.06
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(CSCCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27BrN2O3S2/c1-16-5-7-18(8-6-16)15-28-12-4-11-23-21(25)14-24(29(3,26)27)19-9-10-20(22)17(2)13-19/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyCMXLKKSLUYPQRL-UHFFFAOYSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.27
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-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212775
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30246847
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342685
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30301137
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2289046
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 48557581

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30245173) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(CSCCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is CMXLKKSLUYPQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3S2/c1-16-5-7-18(8-6-16)15-28-12-4-11-23-21(25)14-24(29(3,26)27)19-9-10-20(22)17(2)13-19/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,25).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 499.50 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30245173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).