N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide

C11H25N3O2S — CID 55100735

IUPACN-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide
SMILESCC(C)NCCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H25N3O2S/c1-11(2)12-7-8-13-17(15,16)14-9-5-3-4-6-10-14/h11-13H,3-10H2,1-2H3
InChIKeyOOSJOCXGIADRDH-UHFFFAOYSA-N
MW263.41 g/mol
LogP0.69
Rot. Bonds6

About N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide

N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide (PubChem CID 55100735) has the molecular formula C11H25N3O2S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide
PubChem CID55100735
Molecular FormulaC11H25N3O2S
Molecular Weight263.41 g/mol
Exact Mass263.17
IUPAC NameN-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide
SMILESCC(C)NCCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H25N3O2S/c1-11(2)12-7-8-13-17(15,16)14-9-5-3-4-6-10-14/h11-13H,3-10H2,1-2H3
InChIKeyOOSJOCXGIADRDH-UHFFFAOYSA-N
XLogP0.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(propan-2-ylamino)ethyl]azepane-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 N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide?
The IUPAC name of N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide (CID 55100735) is N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide?
The canonical SMILES for N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide is CC(C)NCCNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide?
The InChIKey is OOSJOCXGIADRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S/c1-11(2)12-7-8-13-17(15,16)14-9-5-3-4-6-10-14/h11-13H,3-10H2,1-2H3.
What are the key properties of N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide?
N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide has a molecular weight of 263.41 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide is sourced from PubChem (CID 55100735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).