methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate

C12H17BrN2O5S — CID 81397930

IUPACmethyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C12H17BrN2O5S/c1-15(5-4-12(16)20-3)21(17,18)11-7-9(14)8(13)6-10(11)19-2/h6-7H,4-5,14H2,1-3H3
InChIKeyUGAHBPCIXIPQDO-UHFFFAOYSA-N
MW381.25 g/mol
LogP1.22
Rot. Bonds6

About methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate

methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate (PubChem CID 81397930) has the molecular formula C12H17BrN2O5S and a molecular weight of 381.25 g/mol. Its IUPAC name is methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
PubChem CID81397930
Molecular FormulaC12H17BrN2O5S
Molecular Weight381.25 g/mol
Exact Mass380.00
IUPAC Namemethyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C12H17BrN2O5S/c1-15(5-4-12(16)20-3)21(17,18)11-7-9(14)8(13)6-10(11)19-2/h6-7H,4-5,14H2,1-3H3
InChIKeyUGAHBPCIXIPQDO-UHFFFAOYSA-N
XLogP1.22
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate (CID 81397930) is methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cc(N)c(Br)cc1OC.
What is the InChIKey of methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate?
The InChIKey is UGAHBPCIXIPQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O5S/c1-15(5-4-12(16)20-3)21(17,18)11-7-9(14)8(13)6-10(11)19-2/h6-7H,4-5,14H2,1-3H3.
What are the key properties of methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate?
methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate has a molecular weight of 381.25 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 81397930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).