5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid

C12H15Cl2NO4S — CID 58711704

IUPAC5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-15(8-3-2-7-11(16)17)20(18,19)12-9(13)5-4-6-10(12)14/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyDPJJWKDTHQFXMQ-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.87
Rot. Bonds7

About 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid

5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid (PubChem CID 58711704) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid
PubChem CID58711704
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-15(8-3-2-7-11(16)17)20(18,19)12-9(13)5-4-6-10(12)14/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyDPJJWKDTHQFXMQ-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid
CID 69317552
2-[(2,6-dichlorophenyl)sulfonyl-methylamino]acetic acid
CID 43091528
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
4-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
CID 115776536
4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 43422935
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
CID 50892610
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
CID 43245320
3-[(2-bromo-3-chlorophenyl)sulfamoyl-methylamino]propanoic acid
CID 103477657
4-[(3-fluoro-2-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 103298703

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid?
The IUPAC name of 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid (CID 58711704) is 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid?
The canonical SMILES for 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid is CN(CCCCC(=O)O)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid?
The InChIKey is DPJJWKDTHQFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-15(8-3-2-7-11(16)17)20(18,19)12-9(13)5-4-6-10(12)14/h4-6H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid?
5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid has a molecular weight of 340.23 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid is sourced from PubChem (CID 58711704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).