3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid

C11H13BrClNO4S — CID 61009612

IUPAC3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClNO4S/c1-2-14(6-5-11(15)16)19(17,18)10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyJXROZITVMYYCIW-UHFFFAOYSA-N
MW370.65 g/mol
LogP2.59
Rot. Bonds6

About 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid

3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid (PubChem CID 61009612) has the molecular formula C11H13BrClNO4S and a molecular weight of 370.65 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid
PubChem CID61009612
Molecular FormulaC11H13BrClNO4S
Molecular Weight370.65 g/mol
Exact Mass368.94
IUPAC Name3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClNO4S/c1-2-14(6-5-11(15)16)19(17,18)10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyJXROZITVMYYCIW-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-chloro-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755380
ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate
CID 61012131
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 30328734
3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
CID 166293268
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
CID 103989148
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-N,N-dimethylacetamide
CID 40753294
4-bromo-2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387516
4-bromo-N-(3-bromopropyl)-2-chloro-N-methylbenzenesulfonamide
CID 106441744

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid (CID 61009612) is 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid?
The InChIKey is JXROZITVMYYCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO4S/c1-2-14(6-5-11(15)16)19(17,18)10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid?
3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid has a molecular weight of 370.65 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid is sourced from PubChem (CID 61009612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).