2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide

C20H25BrN2O3S — CID 2224772

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-4-5-6-16-7-9-17(10-8-16)22-20(24)14-23(27(3,25)26)18-11-12-19(21)15(2)13-18/h7-13H,4-6,14H2,1-3H3,(H,22,24)
InChIKeyRNSRCWAIIIVMNA-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.50
Rot. Bonds8

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide (PubChem CID 2224772) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide
PubChem CID2224772
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-4-5-6-16-7-9-17(10-8-16)22-20(24)14-23(27(3,25)26)18-11-12-19(21)15(2)13-18/h7-13H,4-6,14H2,1-3H3,(H,22,24)
InChIKeyRNSRCWAIIIVMNA-UHFFFAOYSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetamide
CID 2206356
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-iodophenyl)acetamide
CID 126378158
N-(4-butylphenyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 17201138
N-(4-butylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126310646
N-(4-bromo-3-methylphenyl)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetamide
CID 1338903
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 1265075
N-(4-bromo-3-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 126261953
N-(4-butylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 2209357
N-(4-bromo-3-chlorophenyl)-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 21372395
N-(4-bromo-3-methylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 2281663
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-butylphenyl)acetamide
CID 21372628
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 17052672

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide (CID 2224772) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide is CCCCc1ccc(NC(=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-(4-butylphenyl)acetamide?
The InChIKey is RNSRCWAIIIVMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-4-5-6-16-7-9-17(10-8-16)22-20(24)14-23(27(3,25)26)18-11-12-19(21)15(2)13-18/h7-13H,4-6,14H2,1-3H3,(H,22,24).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide has a molecular weight of 453.40 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(4-butylphenyl)acetamide is sourced from PubChem (CID 2224772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).