propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate

C17H18BrNO4S — CID 50890983

IUPACpropan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
SMILESCC(C)OC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18BrNO4S/c1-13(2)23-17(20)12-19(15-8-6-7-14(18)11-15)24(21,22)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3
InChIKeyACGGZVKWJKEJHK-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.60
Rot. Bonds6

About propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate

propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate (PubChem CID 50890983) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
PubChem CID50890983
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Namepropan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
SMILESCC(C)OC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18BrNO4S/c1-13(2)23-17(20)12-19(15-8-6-7-14(18)11-15)24(21,22)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3
InChIKeyACGGZVKWJKEJHK-UHFFFAOYSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891296
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304187
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891301
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126032018
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
CID 50890112
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-ethoxyphenyl)acetamide
CID 1361638
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide
CID 98053757

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate?
The IUPAC name of propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate (CID 50890983) is propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate.
What is the SMILES notation for propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate?
The canonical SMILES for propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate is CC(C)OC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate?
The InChIKey is ACGGZVKWJKEJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-13(2)23-17(20)12-19(15-8-6-7-14(18)11-15)24(21,22)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate?
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate has a molecular weight of 412.31 g/mol, XLogP of 3.60, 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-(benzenesulfonyl)-3-bromoanilino]acetate is sourced from PubChem (CID 50890983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).