ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C18H19BrClNO4S — CID 101240514

IUPACethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Br)c1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClNO4S/c1-3-25-18(22)17(16(19)13-6-8-14(20)9-7-13)21-26(23,24)15-10-4-12(2)5-11-15/h4-11,16-17,21H,3H2,1-2H3/t16-,17-/m1/s1
InChIKeyBRTZAHOHEFREIW-IAGOWNOFSA-N
MW460.78 g/mol
LogP3.99
Rot. Bonds7

About ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 101240514) has the molecular formula C18H19BrClNO4S and a molecular weight of 460.78 g/mol. Its IUPAC name is ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID101240514
Molecular FormulaC18H19BrClNO4S
Molecular Weight460.78 g/mol
Exact Mass458.99
IUPAC Nameethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Br)c1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClNO4S/c1-3-25-18(22)17(16(19)13-6-8-14(20)9-7-13)21-26(23,24)15-10-4-12(2)5-11-15/h4-11,16-17,21H,3H2,1-2H3/t16-,17-/m1/s1
InChIKeyBRTZAHOHEFREIW-IAGOWNOFSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-{[4-(4-chlorophenyl)benzene]sulfonamido}-3-phenylpropanoic acid
CID 25263183
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
((4'-Chloro-[1,1'-biphenyl]-4-yl)sulfonyl)phenylalanine
CID 44323170
3-(4-Chlorophenyl)-2-[(phenylsulfonyl)amino]propanoic acid
CID 2766961
2-(4-Chloro-benzenesulfonylamino)-3-Phenyl-propionic acid methyl ester
CID 3330873
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
Ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 141497804
methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10883099
methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 11761219
ethyl (2R,3R)-2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 16088627
methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 46217067
methyl (2S,3R)-3-chloro-3-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101096394

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 101240514) is ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Br)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is BRTZAHOHEFREIW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H19BrClNO4S/c1-3-25-18(22)17(16(19)13-6-8-14(20)9-7-13)21-26(23,24)15-10-4-12(2)5-11-15/h4-11,16-17,21H,3H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 460.78 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 101240514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).