methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate

C14H14BrNO4S2 — CID 7095151

IUPACmethyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4S2/c1-20-13(17)9-12(10-4-6-11(15)7-5-10)16-22(18,19)14-3-2-8-21-14/h2-8,12,16H,9H2,1H3/t12-/m1/s1
InChIKeyLHDGIPPTFDCIJO-GFCCVEGCSA-N
MW404.31 g/mol
LogP3.09
Rot. Bonds6

About methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate

methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 7095151) has the molecular formula C14H14BrNO4S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID7095151
Molecular FormulaC14H14BrNO4S2
Molecular Weight404.31 g/mol
Exact Mass402.95
IUPAC Namemethyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4S2/c1-20-13(17)9-12(10-4-6-11(15)7-5-10)16-22(18,19)14-3-2-8-21-14/h2-8,12,16H,9H2,1H3/t12-/m1/s1
InChIKeyLHDGIPPTFDCIJO-GFCCVEGCSA-N
XLogP3.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 8831032
methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
CID 60548931
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 45468993
S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate
CID 102255642
methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 55430152
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
methyl 3-[(4-methoxyphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 46514642
2-(4-bromophenyl)-N-thiophen-2-ylsulfonylacetamide
CID 47268843
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 46538767

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate (CID 7095151) is methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate is COC(=O)C[C@@H](NS(=O)(=O)c1cccs1)c1ccc(Br)cc1.
What is the InChIKey of methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is LHDGIPPTFDCIJO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14BrNO4S2/c1-20-13(17)9-12(10-4-6-11(15)7-5-10)16-22(18,19)14-3-2-8-21-14/h2-8,12,16H,9H2,1H3/t12-/m1/s1.
What are the key properties of methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 404.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 7095151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).