methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate

C16H16BrNO4S — CID 50739470

IUPACmethyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H16BrNO4S/c1-22-16(19)11-15(12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyBHSDDIRIGYBJTL-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.03
Rot. Bonds6

About methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate

methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 50739470) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID50739470
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namemethyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H16BrNO4S/c1-22-16(19)11-15(12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyBHSDDIRIGYBJTL-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
CID 60548931
3-[(4-bromophenyl)sulfonylamino]-3-phenyl-N,N-dipropylpropanamide
CID 50740399
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640
methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 7095151
3-[(4-bromophenyl)sulfonylamino]-N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 50740454
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate
CID 94800486
methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 60602682
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 50740445
methyl 3-(benzenesulfonamido)-3-hydroxypropanoate
CID 67140926

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate (CID 50739470) is methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is BHSDDIRIGYBJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-22-16(19)11-15(12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3.
What are the key properties of methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 398.28 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 50739470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).