4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide

C13H23N3O2S — CID 150842741

IUPAC4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide
SMILESCCCCC(C#N)(CCC)S(=O)(=O)NCCCC#N
InChIInChI=1S/C13H23N3O2S/c1-3-5-9-13(12-15,8-4-2)19(17,18)16-11-7-6-10-14/h16H,3-9,11H2,1-2H3
InChIKeyKOINONPGVRLHKB-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.46
Rot. Bonds10

About 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide

4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide (PubChem CID 150842741) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide
PubChem CID150842741
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide
SMILESCCCCC(C#N)(CCC)S(=O)(=O)NCCCC#N
InChIInChI=1S/C13H23N3O2S/c1-3-5-9-13(12-15,8-4-2)19(17,18)16-11-7-6-10-14/h16H,3-9,11H2,1-2H3
InChIKeyKOINONPGVRLHKB-UHFFFAOYSA-N
XLogP2.46
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide?
The IUPAC name of 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide (CID 150842741) is 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide.
What is the SMILES notation for 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide?
The canonical SMILES for 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide is CCCCC(C#N)(CCC)S(=O)(=O)NCCCC#N.
What is the InChIKey of 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide?
The InChIKey is KOINONPGVRLHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-5-9-13(12-15,8-4-2)19(17,18)16-11-7-6-10-14/h16H,3-9,11H2,1-2H3.
What are the key properties of 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide?
4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide has a molecular weight of 285.41 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-cyanopropyl)octane-4-sulfonamide is sourced from PubChem (CID 150842741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).