propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate

C18H20BrNO4S — CID 50889568

IUPACpropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OC(C)C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO4S/c1-13(2)24-18(21)12-20(17-7-5-4-6-14(17)3)25(22,23)16-10-8-15(19)9-11-16/h4-11,13H,12H2,1-3H3
InChIKeyITMYOUINMQWLBM-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.90
Rot. Bonds6

About propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate

propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate (PubChem CID 50889568) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
PubChem CID50889568
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Namepropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OC(C)C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO4S/c1-13(2)24-18(21)12-20(17-7-5-4-6-14(17)3)25(22,23)16-10-8-15(19)9-11-16/h4-11,13H,12H2,1-3H3
InChIKeyITMYOUINMQWLBM-UHFFFAOYSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
CID 50891915
propan-2-yl 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50891408
propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890448
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
CID 50890112
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891296
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
propan-2-yl 2-(2-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50893485
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
methyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methylanilino)acetate
CID 50889081
methyl 2-(2-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530154

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate?
The IUPAC name of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate (CID 50889568) is propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate is Cc1ccccc1N(CC(=O)OC(C)C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate?
The InChIKey is ITMYOUINMQWLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-13(2)24-18(21)12-20(17-7-5-4-6-14(17)3)25(22,23)16-10-8-15(19)9-11-16/h4-11,13H,12H2,1-3H3.
What are the key properties of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate?
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate has a molecular weight of 426.33 g/mol, XLogP of 3.90, 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-methylanilino)acetate is sourced from PubChem (CID 50889568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).