2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

C18H20N2O7S — CID 170407075

IUPAC2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
SMILESCC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C18H20N2O7S/c1-12(21)14-7-6-13(11-15(14)28(25,26)27)19-16(22)5-3-2-4-10-20-17(23)8-9-18(20)24/h6-9,11H,2-5,10H2,1H3,(H,19,22)(H,25,26,27)
InChIKeyGRYVNMSNOJDNFH-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.56
Rot. Bonds9

About 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (PubChem CID 170407075) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
PubChem CID170407075
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
SMILESCC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C18H20N2O7S/c1-12(21)14-7-6-13(11-15(14)28(25,26)27)19-16(22)5-3-2-4-10-20-17(23)8-9-18(20)24/h6-9,11H,2-5,10H2,1H3,(H,19,22)(H,25,26,27)
InChIKeyGRYVNMSNOJDNFH-UHFFFAOYSA-N
XLogP1.56
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
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 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
The IUPAC name of 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (CID 170407075) is 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.
What is the SMILES notation for 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
The canonical SMILES for 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is CC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O.
What is the InChIKey of 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
The InChIKey is GRYVNMSNOJDNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-12(21)14-7-6-13(11-15(14)28(25,26)27)19-16(22)5-3-2-4-10-20-17(23)8-9-18(20)24/h6-9,11H,2-5,10H2,1H3,(H,19,22)(H,25,26,27).
What are the key properties of 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid has a molecular weight of 408.43 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is sourced from PubChem (CID 170407075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).