[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

C17H16BrNO4S — CID 11938774

IUPAC[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H16BrNO4S/c1-11(16(20)19-13-7-5-6-12(18)10-13)23-17(21)14-8-3-4-9-15(14)24(2)22/h3-11H,1-2H3,(H,19,20)/t11-,24+/m0/s1
InChIKeyGIQVNZGBBARWSA-APXPCNQMSA-N
MW410.29 g/mol
LogP3.37
Rot. Bonds5

About [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11938774) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11938774
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H16BrNO4S/c1-11(16(20)19-13-7-5-6-12(18)10-13)23-17(21)14-8-3-4-9-15(14)24(2)22/h3-11H,1-2H3,(H,19,20)/t11-,24+/m0/s1
InChIKeyGIQVNZGBBARWSA-APXPCNQMSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927126
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927219
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926892
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938861
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927263
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927133
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (CID 11938774) is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is C[C@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is GIQVNZGBBARWSA-APXPCNQMSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c1-11(16(20)19-13-7-5-6-12(18)10-13)23-17(21)14-8-3-4-9-15(14)24(2)22/h3-11H,1-2H3,(H,19,20)/t11-,24+/m0/s1.
What are the key properties of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 410.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11938774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).