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

C17H20N2O7S — CID 155163051

IUPAC4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid
SMILESO=C(O)c1ccc(NCCCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C17H20N2O7S/c20-15-7-8-16(21)19(15)10-4-2-1-3-9-18-12-5-6-13(17(22)23)14(11-12)27(24,25)26/h5-8,11,18H,1-4,9-10H2,(H,22,23)(H,24,25,26)
InChIKeyYAZFCPVJQVFYBU-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.53
Rot. Bonds10

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

4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid (PubChem CID 155163051) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid.

Molecular Properties

Compound Name4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid
PubChem CID155163051
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid
SMILESO=C(O)c1ccc(NCCCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C17H20N2O7S/c20-15-7-8-16(21)19(15)10-4-2-1-3-9-18-12-5-6-13(17(22)23)14(11-12)27(24,25)26/h5-8,11,18H,1-4,9-10H2,(H,22,23)(H,24,25,26)
InChIKeyYAZFCPVJQVFYBU-UHFFFAOYSA-N
XLogP1.53
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.53
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)hexylamino]-2-sulfobenzoic acid?
The IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid (CID 155163051) is 4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid.
What is the SMILES notation for 4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid?
The canonical SMILES for 4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid is O=C(O)c1ccc(NCCCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid?
The InChIKey is YAZFCPVJQVFYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c20-15-7-8-16(21)19(15)10-4-2-1-3-9-18-12-5-6-13(17(22)23)14(11-12)27(24,25)26/h5-8,11,18H,1-4,9-10H2,(H,22,23)(H,24,25,26).
What are the key properties of 4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid?
4-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-sulfobenzoic acid has a molecular weight of 396.42 g/mol, XLogP of 1.53, 10 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)hexylamino]-2-sulfobenzoic acid is sourced from PubChem (CID 155163051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).