2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

C28H33BrN2O4S — CID 133186247

IUPAC2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
SMILESCOc1cc(C)c(C(C)NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)C
InChIInChI=1S/C28H33BrN2O4S/c1-18(2)25-16-26(20(4)15-27(25)35-6)21(5)30-28(32)17-31(23-11-9-22(29)10-12-23)36(33,34)24-13-7-19(3)8-14-24/h7-16,18,21H,17H2,1-6H3,(H,30,32)
InChIKeyAFCFVEDOHHNNAR-UHFFFAOYSA-N
MW573.55 g/mol
LogP6.27
Rot. Bonds9

About 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 133186247) has the molecular formula C28H33BrN2O4S and a molecular weight of 573.55 g/mol. Its IUPAC name is 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
PubChem CID133186247
Molecular FormulaC28H33BrN2O4S
Molecular Weight573.55 g/mol
Exact Mass572.13
IUPAC Name2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
SMILESCOc1cc(C)c(C(C)NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)C
InChIInChI=1S/C28H33BrN2O4S/c1-18(2)25-16-26(20(4)15-27(25)35-6)21(5)30-28(32)17-31(23-11-9-22(29)10-12-23)36(33,34)24-13-7-19(3)8-14-24/h7-16,18,21H,17H2,1-6H3,(H,30,32)
InChIKeyAFCFVEDOHHNNAR-UHFFFAOYSA-N
XLogP6.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125088231
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125084351
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186237
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125080822
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186210
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186317
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186192
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30211773
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133186266
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 43894998
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217826
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186286

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (CID 133186247) is 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is COc1cc(C)c(C(C)NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)C.
What is the InChIKey of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
The InChIKey is AFCFVEDOHHNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O4S/c1-18(2)25-16-26(20(4)15-27(25)35-6)21(5)30-28(32)17-31(23-11-9-22(29)10-12-23)36(33,34)24-13-7-19(3)8-14-24/h7-16,18,21H,17H2,1-6H3,(H,30,32).
What are the key properties of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 573.55 g/mol, XLogP of 6.27, 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-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 133186247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).