3-(oxepan-4-ylamino)propane-1-sulfonamide

C9H20N2O3S — CID 65082122

IUPAC3-(oxepan-4-ylamino)propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNC1CCCOCC1
InChIInChI=1S/C9H20N2O3S/c10-15(12,13)8-2-5-11-9-3-1-6-14-7-4-9/h9,11H,1-8H2,(H2,10,12,13)
InChIKeyGFEJELYEXGOLII-UHFFFAOYSA-N
MW236.34 g/mol
LogP-0.18
Rot. Bonds5

About 3-(oxepan-4-ylamino)propane-1-sulfonamide

3-(oxepan-4-ylamino)propane-1-sulfonamide (PubChem CID 65082122) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(oxepan-4-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(oxepan-4-ylamino)propane-1-sulfonamide
PubChem CID65082122
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name3-(oxepan-4-ylamino)propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNC1CCCOCC1
InChIInChI=1S/C9H20N2O3S/c10-15(12,13)8-2-5-11-9-3-1-6-14-7-4-9/h9,11H,1-8H2,(H2,10,12,13)
InChIKeyGFEJELYEXGOLII-UHFFFAOYSA-N
XLogP-0.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(oxepan-4-ylamino)propane-1-sulfonamide 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 3-(oxepan-4-ylamino)propane-1-sulfonamide?
The IUPAC name of 3-(oxepan-4-ylamino)propane-1-sulfonamide (CID 65082122) is 3-(oxepan-4-ylamino)propane-1-sulfonamide.
What is the SMILES notation for 3-(oxepan-4-ylamino)propane-1-sulfonamide?
The canonical SMILES for 3-(oxepan-4-ylamino)propane-1-sulfonamide is NS(=O)(=O)CCCNC1CCCOCC1.
What is the InChIKey of 3-(oxepan-4-ylamino)propane-1-sulfonamide?
The InChIKey is GFEJELYEXGOLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c10-15(12,13)8-2-5-11-9-3-1-6-14-7-4-9/h9,11H,1-8H2,(H2,10,12,13).
What are the key properties of 3-(oxepan-4-ylamino)propane-1-sulfonamide?
3-(oxepan-4-ylamino)propane-1-sulfonamide has a molecular weight of 236.34 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxepan-4-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 65082122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).