2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid

C12H16BrNO4S — CID 55096547

IUPAC2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO4S/c1-9(12(15)16)14(2)7-8-19(17,18)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyKNRGLRVZQJLRKC-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.63
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid

2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid (PubChem CID 55096547) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
PubChem CID55096547
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO4S/c1-9(12(15)16)14(2)7-8-19(17,18)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyKNRGLRVZQJLRKC-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride
CID 119913515
2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid
CID 43468745
2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid
CID 122100520
2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
CID 62627813
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
CID 67219058
(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol
CID 11256082
2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913396
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243950
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
2-(4-bromophenyl)sulfonyl-N-(cyclopropylmethyl)-N-methylethanamine
CID 51086821

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid (CID 55096547) is 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid is CC(C(=O)O)N(C)CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid?
The InChIKey is KNRGLRVZQJLRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-9(12(15)16)14(2)7-8-19(17,18)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid?
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid has a molecular weight of 350.23 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid is sourced from PubChem (CID 55096547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).