(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C17H17BrClNO5S — CID 2377156

IUPAC(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C17H17BrClNO5S/c1-11(21)16(17(22)25-10-12-2-4-13(18)5-3-12)20-26(23,24)15-8-6-14(19)7-9-15/h2-9,11,16,20-21H,10H2,1H3/t11-,16-/m1/s1
InChIKeyXXKLAHTXKPETTD-BDJLRTHQSA-N
MW462.75 g/mol
LogP2.87
Rot. Bonds7

About (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 2377156) has the molecular formula C17H17BrClNO5S and a molecular weight of 462.75 g/mol. Its IUPAC name is (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID2377156
Molecular FormulaC17H17BrClNO5S
Molecular Weight462.75 g/mol
Exact Mass460.97
IUPAC Name(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C17H17BrClNO5S/c1-11(21)16(17(22)25-10-12-2-4-13(18)5-3-12)20-26(23,24)15-8-6-14(19)7-9-15/h2-9,11,16,20-21H,10H2,1H3/t11-,16-/m1/s1
InChIKeyXXKLAHTXKPETTD-BDJLRTHQSA-N
XLogP2.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.75
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate with MolForge

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2536826
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430695
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 98215372
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
2-[(4-bromophenyl)sulfonylamino]-3-phenylmethoxybutanamide
CID 6735066
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 2377156) is (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is XXKLAHTXKPETTD-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H17BrClNO5S/c1-11(21)16(17(22)25-10-12-2-4-13(18)5-3-12)20-26(23,24)15-8-6-14(19)7-9-15/h2-9,11,16,20-21H,10H2,1H3/t11-,16-/m1/s1.
What are the key properties of (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 462.75 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 2377156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).