2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid

C11H14BrNO5S — CID 81078037

IUPAC2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
SMILESCOCC(NS(=O)(=O)c1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C11H14BrNO5S/c1-7-5-8(3-4-9(7)12)19(16,17)13-10(6-18-2)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyFAFNPIDBUQTGDE-UHFFFAOYSA-N
MW352.21 g/mol
LogP1.14
Rot. Bonds6

About 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid

2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid (PubChem CID 81078037) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
PubChem CID81078037
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
SMILESCOCC(NS(=O)(=O)c1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C11H14BrNO5S/c1-7-5-8(3-4-9(7)12)19(16,17)13-10(6-18-2)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyFAFNPIDBUQTGDE-UHFFFAOYSA-N
XLogP1.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
2-[(3-chlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81076518
4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide
CID 42998830
3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 81086028
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084105
3-methoxy-2-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]propanoic acid
CID 81086190
(2S)-2-[(4-bromo-3-fluorophenyl)sulfonylamino]butanoic acid
CID 104935577
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 166224314
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid (CID 81078037) is 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid is COCC(NS(=O)(=O)c1ccc(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid?
The InChIKey is FAFNPIDBUQTGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-7-5-8(3-4-9(7)12)19(16,17)13-10(6-18-2)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid?
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid has a molecular weight of 352.21 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).