[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C17H16BrNO3S — CID 8994579

IUPAC[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrNO3S/c1-11(16(20)19-14-5-3-4-13(18)10-14)22-17(21)12-6-8-15(23-2)9-7-12/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyWICCEJQACPUTPB-NSHDSACASA-N
MW394.29 g/mol
LogP4.36
Rot. Bonds5

About [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8994579) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8994579
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrNO3S/c1-11(16(20)19-14-5-3-4-13(18)10-14)22-17(21)12-6-8-15(23-2)9-7-12/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyWICCEJQACPUTPB-NSHDSACASA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507813
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
CID 8507698
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8994579) is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is WICCEJQACPUTPB-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-11(16(20)19-14-5-3-4-13(18)10-14)22-17(21)12-6-8-15(23-2)9-7-12/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 394.29 g/mol, XLogP of 4.36, 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] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8994579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).