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

C17H19N3O7S — CID 155377360

IUPAC2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
SMILESNC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C17H19N3O7S/c18-17(24)12-6-5-11(10-13(12)28(25,26)27)19-14(21)4-2-1-3-9-20-15(22)7-8-16(20)23/h5-8,10H,1-4,9H2,(H2,18,24)(H,19,21)(H,25,26,27)
InChIKeyJZYADBIUCXSXNQ-UHFFFAOYSA-N
MW409.42 g/mol
LogP0.46
Rot. Bonds9

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

2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (PubChem CID 155377360) has the molecular formula C17H19N3O7S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
PubChem CID155377360
Molecular FormulaC17H19N3O7S
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Name2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
SMILESNC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C17H19N3O7S/c18-17(24)12-6-5-11(10-13(12)28(25,26)27)19-14(21)4-2-1-3-9-20-15(22)7-8-16(20)23/h5-8,10H,1-4,9H2,(H2,18,24)(H,19,21)(H,25,26,27)
InChIKeyJZYADBIUCXSXNQ-UHFFFAOYSA-N
XLogP0.46
TPSA163.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.46
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'}

Analyze 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
The IUPAC name of 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (CID 155377360) is 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.
What is the SMILES notation for 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
The canonical SMILES for 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is NC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O.
What is the InChIKey of 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
The InChIKey is JZYADBIUCXSXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S/c18-17(24)12-6-5-11(10-13(12)28(25,26)27)19-14(21)4-2-1-3-9-20-15(22)7-8-16(20)23/h5-8,10H,1-4,9H2,(H2,18,24)(H,19,21)(H,25,26,27).
What are the key properties of 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?
2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid has a molecular weight of 409.42 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is sourced from PubChem (CID 155377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).