3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid

C11H13BrFNO4S — CID 166293268

IUPAC3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H13BrFNO4S/c1-2-14(7-6-10(15)16)19(17,18)9-5-3-4-8(12)11(9)13/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyKVOPWWNHFVZDBV-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.07
Rot. Bonds6

About 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid

3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid (PubChem CID 166293268) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
PubChem CID166293268
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Name3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H13BrFNO4S/c1-2-14(7-6-10(15)16)19(17,18)9-5-3-4-8(12)11(9)13/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyKVOPWWNHFVZDBV-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
2-bromo-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755429
2-bromo-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957937
3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009612
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026
3-[(2-bromophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992954
methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate
CID 61009932
3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61007490
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957801

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid (CID 166293268) is 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid?
The InChIKey is KVOPWWNHFVZDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-2-14(7-6-10(15)16)19(17,18)9-5-3-4-8(12)11(9)13/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid?
3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid is sourced from PubChem (CID 166293268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).