2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid

C16H14BrNO3S — CID 1486424

IUPAC2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
SMILESO=C(O)CS[C@@H](C(=O)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H14BrNO3S/c17-12-6-8-13(9-7-12)18-16(21)15(22-10-14(19)20)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,18,21)(H,19,20)/t15-/m1/s1
InChIKeyQUPSRCJDJHSSHD-OAHLLOKOSA-N
MW380.26 g/mol
LogP3.95
Rot. Bonds6

About 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid

2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid (PubChem CID 1486424) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
PubChem CID1486424
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
SMILESO=C(O)CS[C@@H](C(=O)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H14BrNO3S/c17-12-6-8-13(9-7-12)18-16(21)15(22-10-14(19)20)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,18,21)(H,19,20)/t15-/m1/s1
InChIKeyQUPSRCJDJHSSHD-OAHLLOKOSA-N
XLogP3.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
CID 3674520
N-(4-bromophenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168358
2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
CID 6987287
2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 18894384
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 3505368
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 21169748
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(2R)-N-(3-bromophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2268280

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
The IUPAC name of 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid (CID 1486424) is 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
The canonical SMILES for 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid is O=C(O)CS[C@@H](C(=O)Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
The InChIKey is QUPSRCJDJHSSHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c17-12-6-8-13(9-7-12)18-16(21)15(22-10-14(19)20)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,18,21)(H,19,20)/t15-/m1/s1.
What are the key properties of 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid has a molecular weight of 380.26 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid is sourced from PubChem (CID 1486424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).