[4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid

C24H29N3O8S5 — CID 173062938

IUPAC[4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid
SMILESCC(CCC(=O)OC(=O)CCC(=NS(=O)(=O)O)OC(=O)CCC(C)SSc1ccccn1)SSc1ccccn1
InChIInChI=1S/C24H29N3O8S5/c1-17(36-38-20-7-3-5-15-25-20)9-12-22(28)34-19(27-40(31,32)33)11-14-24(30)35-23(29)13-10-18(2)37-39-21-8-4-6-16-26-21/h3-8,15-18H,9-14H2,1-2H3,(H,31,32,33)
InChIKeyDWTFRTOQFAHVQG-UHFFFAOYSA-N
MW647.84 g/mol
LogP5.59
Rot. Bonds16

About [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid

[4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid (PubChem CID 173062938) has the molecular formula C24H29N3O8S5 and a molecular weight of 647.84 g/mol. Its IUPAC name is [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid.

Molecular Properties

Compound Name[4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid
PubChem CID173062938
Molecular FormulaC24H29N3O8S5
Molecular Weight647.84 g/mol
Exact Mass647.06
IUPAC Name[4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid
SMILESCC(CCC(=O)OC(=O)CCC(=NS(=O)(=O)O)OC(=O)CCC(C)SSc1ccccn1)SSc1ccccn1
InChIInChI=1S/C24H29N3O8S5/c1-17(36-38-20-7-3-5-15-25-20)9-12-22(28)34-19(27-40(31,32)33)11-14-24(30)35-23(29)13-10-18(2)37-39-21-8-4-6-16-26-21/h3-8,15-18H,9-14H2,1-2H3,(H,31,32,33)
InChIKeyDWTFRTOQFAHVQG-UHFFFAOYSA-N
XLogP5.59
TPSA162.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic 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 [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid?
The IUPAC name of [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid (CID 173062938) is [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid.
What is the SMILES notation for [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid?
The canonical SMILES for [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid is CC(CCC(=O)OC(=O)CCC(=NS(=O)(=O)O)OC(=O)CCC(C)SSc1ccccn1)SSc1ccccn1.
What is the InChIKey of [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid?
The InChIKey is DWTFRTOQFAHVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O8S5/c1-17(36-38-20-7-3-5-15-25-20)9-12-22(28)34-19(27-40(31,32)33)11-14-24(30)35-23(29)13-10-18(2)37-39-21-8-4-6-16-26-21/h3-8,15-18H,9-14H2,1-2H3,(H,31,32,33).
What are the key properties of [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid?
[4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid has a molecular weight of 647.84 g/mol, XLogP of 5.59, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butylidene]sulfamic acid is sourced from PubChem (CID 173062938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).