4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid

C17H18N2O8S — CID 151603452

IUPAC4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)Nc1ccc(C(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H18N2O8S/c20-14(4-2-1-3-9-19-15(21)7-8-16(19)22)18-11-5-6-12(17(23)24)13(10-11)28(25,26)27/h5-8,10H,1-4,9H2,(H,18,20)(H,23,24)(H,25,26,27)
InChIKeyQKZANJQDJCRFEM-UHFFFAOYSA-N
MW410.40 g/mol
LogP1.06
Rot. Bonds9

About 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid

4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid (PubChem CID 151603452) has the molecular formula C17H18N2O8S and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid.

Molecular Properties

Compound Name4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid
PubChem CID151603452
Molecular FormulaC17H18N2O8S
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Name4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)Nc1ccc(C(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H18N2O8S/c20-14(4-2-1-3-9-19-15(21)7-8-16(19)22)18-11-5-6-12(17(23)24)13(10-11)28(25,26)27/h5-8,10H,1-4,9H2,(H,18,20)(H,23,24)(H,25,26,27)
InChIKeyQKZANJQDJCRFEM-UHFFFAOYSA-N
XLogP1.06
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid?
The IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid (CID 151603452) is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid.
What is the SMILES notation for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid?
The canonical SMILES for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid is O=C(CCCCCN1C(=O)C=CC1=O)Nc1ccc(C(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid?
The InChIKey is QKZANJQDJCRFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8S/c20-14(4-2-1-3-9-19-15(21)7-8-16(19)22)18-11-5-6-12(17(23)24)13(10-11)28(25,26)27/h5-8,10H,1-4,9H2,(H,18,20)(H,23,24)(H,25,26,27).
What are the key properties of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid?
4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid has a molecular weight of 410.40 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-sulfobenzoic acid is sourced from PubChem (CID 151603452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).