methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate

C13H19BrN2O4S — CID 81356656

IUPACmethyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O4S/c1-10(11-4-6-12(14)7-5-11)15-21(18,19)16(2)9-8-13(17)20-3/h4-7,10,15H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyHTLFCBRYSQOCSO-JTQLQIEISA-N
MW379.28 g/mol
LogP1.84
Rot. Bonds7

About methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate

methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate (PubChem CID 81356656) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate
PubChem CID81356656
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Namemethyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O4S/c1-10(11-4-6-12(14)7-5-11)15-21(18,19)16(2)9-8-13(17)20-3/h4-7,10,15H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyHTLFCBRYSQOCSO-JTQLQIEISA-N
XLogP1.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[[(1R)-1-pyridin-4-ylethyl]sulfamoyl]amino]propanoic acid
CID 81404403
methyl 3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]sulfamoyl-methylamino]propanoate
CID 103106859
methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
CID 107787368
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
CID 107571636
methyl 3-[(1-amino-4-methylpentan-2-yl)sulfamoyl-methylamino]propanoate;hydrochloride
CID 119983413
methyl 3-[methyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoate
CID 114465476
methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate
CID 81264072
N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 55171538
methyl 3-[methyl(thiophen-3-ylsulfamoyl)amino]propanoate
CID 66351480
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
CID 107229626
methyl 4-[[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl]butanoate
CID 81353565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate (CID 81356656) is methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate?
The InChIKey is HTLFCBRYSQOCSO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-10(11-4-6-12(14)7-5-11)15-21(18,19)16(2)9-8-13(17)20-3/h4-7,10,15H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate?
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate has a molecular weight of 379.28 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 81356656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).