4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid

C13H16Cl2N2O5S — CID 119352507

IUPAC4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O5S/c14-9-3-1-4-10(15)13(9)23(21,22)17-8-6-11(18)16-7-2-5-12(19)20/h1,3-4,17H,2,5-8H2,(H,16,18)(H,19,20)
InChIKeyFVOKSPLOMLVJGF-UHFFFAOYSA-N
MW383.25 g/mol
LogP1.64
Rot. Bonds9

About 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid

4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid (PubChem CID 119352507) has the molecular formula C13H16Cl2N2O5S and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid
PubChem CID119352507
Molecular FormulaC13H16Cl2N2O5S
Molecular Weight383.25 g/mol
Exact Mass382.02
IUPAC Name4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O5S/c14-9-3-1-4-10(15)13(9)23(21,22)17-8-6-11(18)16-7-2-5-12(19)20/h1,3-4,17H,2,5-8H2,(H,16,18)(H,19,20)
InChIKeyFVOKSPLOMLVJGF-UHFFFAOYSA-N
XLogP1.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
N-(3-aminobutyl)-3-[(2,6-dichlorophenyl)sulfonylamino]propanamide
CID 119498614
3-[(2,6-dichlorophenyl)sulfonylamino]-N-(furan-3-ylmethyl)propanamide
CID 51120099
5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
CID 119234331
4-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]butanoic acid
CID 122067620
2-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoyl-methylamino]acetic acid
CID 119346190
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
4-[(2,6-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 62044183
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119176966
4-[(2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540414
N-(2-amino-1-cyclopropylethyl)-3-[(2,6-dichlorophenyl)sulfonylamino]propanamide
CID 119616695

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid?
The IUPAC name of 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid (CID 119352507) is 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid?
The InChIKey is FVOKSPLOMLVJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O5S/c14-9-3-1-4-10(15)13(9)23(21,22)17-8-6-11(18)16-7-2-5-12(19)20/h1,3-4,17H,2,5-8H2,(H,16,18)(H,19,20).
What are the key properties of 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid?
4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid has a molecular weight of 383.25 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid is sourced from PubChem (CID 119352507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).