propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate

C20H24BrNO4S — CID 50891915

IUPACpropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
SMILESCc1cc(C)c(N(CC(=O)OC(C)C)S(=O)(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H24BrNO4S/c1-13(2)26-19(23)12-22(20-15(4)10-14(3)11-16(20)5)27(24,25)18-8-6-17(21)7-9-18/h6-11,13H,12H2,1-5H3
InChIKeyQIYRRVKUYPFISE-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.52
Rot. Bonds6

About propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate

propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate (PubChem CID 50891915) has the molecular formula C20H24BrNO4S and a molecular weight of 454.39 g/mol. Its IUPAC name is propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
PubChem CID50891915
Molecular FormulaC20H24BrNO4S
Molecular Weight454.39 g/mol
Exact Mass453.06
IUPAC Namepropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
SMILESCc1cc(C)c(N(CC(=O)OC(C)C)S(=O)(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H24BrNO4S/c1-13(2)26-19(23)12-22(20-15(4)10-14(3)11-16(20)5)27(24,25)18-8-6-17(21)7-9-18/h6-11,13H,12H2,1-5H3
InChIKeyQIYRRVKUYPFISE-UHFFFAOYSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891296
propan-2-yl 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50891408
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetate
CID 50889833
methyl 2-(N-(4-acetamidophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
CID 50889481
2-(2,4,6-trimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50891881
ethyl 2-(2,4,6-trimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100518788
propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate?
The IUPAC name of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate (CID 50891915) is propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate is Cc1cc(C)c(N(CC(=O)OC(C)C)S(=O)(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate?
The InChIKey is QIYRRVKUYPFISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4S/c1-13(2)26-19(23)12-22(20-15(4)10-14(3)11-16(20)5)27(24,25)18-8-6-17(21)7-9-18/h6-11,13H,12H2,1-5H3.
What are the key properties of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate?
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate has a molecular weight of 454.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate is sourced from PubChem (CID 50891915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).