3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid

C12H15Cl2NO4S — CID 62827080

IUPAC3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-3-15(8(2)7-11(16)17)20(18,19)10-6-4-5-9(13)12(10)14/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyBUMQSEIDIVROET-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.87
Rot. Bonds6

About 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid

3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid (PubChem CID 62827080) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
PubChem CID62827080
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-3-15(8(2)7-11(16)17)20(18,19)10-6-4-5-9(13)12(10)14/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyBUMQSEIDIVROET-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827786
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62827784
2,3-dichloro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55060829
3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 43274410
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
CID 62826714
2-[(3-chloro-2-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829469
3-[ethyl-(4-propylphenyl)sulfonylamino]butanoic acid
CID 62827439
3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62826009
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 69321042
3-[dimethylsulfamoyl(ethyl)amino]butanoic acid
CID 62826176

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid (CID 62827080) is 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid is CCN(C(C)CC(=O)O)S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid?
The InChIKey is BUMQSEIDIVROET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-3-15(8(2)7-11(16)17)20(18,19)10-6-4-5-9(13)12(10)14/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid?
3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid has a molecular weight of 340.23 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid is sourced from PubChem (CID 62827080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).