methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate

C13H19BrN2O4S — CID 107571636

IUPACmethyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H19BrN2O4S/c1-9-7-11(8-10(2)13(9)14)15-21(18,19)16(3)6-5-12(17)20-4/h7-8,15H,5-6H2,1-4H3
InChIKeySKXIVHTUINNSRT-UHFFFAOYSA-N
MW379.28 g/mol
LogP2.22
Rot. Bonds6

About methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate

methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate (PubChem CID 107571636) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
PubChem CID107571636
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Namemethyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H19BrN2O4S/c1-9-7-11(8-10(2)13(9)14)15-21(18,19)16(3)6-5-12(17)20-4/h7-8,15H,5-6H2,1-4H3
InChIKeySKXIVHTUINNSRT-UHFFFAOYSA-N
XLogP2.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate (CID 107571636) is methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)Nc1cc(C)c(Br)c(C)c1.
What is the InChIKey of methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate?
The InChIKey is SKXIVHTUINNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-9-7-11(8-10(2)13(9)14)15-21(18,19)16(3)6-5-12(17)20-4/h7-8,15H,5-6H2,1-4H3.
What are the key properties of methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate?
methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate has a molecular weight of 379.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 107571636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).