N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide

C11H25N3O4S2 — CID 49459638

IUPACN-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide
SMILESCCS(=O)(=O)NCCCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H25N3O4S2/c1-2-19(15,16)12-8-7-9-13-20(17,18)14-10-5-3-4-6-11-14/h12-13H,2-11H2,1H3
InChIKeyUIQLSJJYCYJCDB-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.03
Rot. Bonds8

About N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide

N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide (PubChem CID 49459638) has the molecular formula C11H25N3O4S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide
PubChem CID49459638
Molecular FormulaC11H25N3O4S2
Molecular Weight327.47 g/mol
Exact Mass327.13
IUPAC NameN-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide
SMILESCCS(=O)(=O)NCCCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H25N3O4S2/c1-2-19(15,16)12-8-7-9-13-20(17,18)14-10-5-3-4-6-11-14/h12-13H,2-11H2,1H3
InChIKeyUIQLSJJYCYJCDB-UHFFFAOYSA-N
XLogP0.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]azepane-1-sulfonamide
CID 62665481
N-(3-aminopropyl)azepane-1-sulfonamide
CID 28785017
N-(3-chloropropyl)piperidine-1-sulfonamide
CID 43133782
N-ethylazepane-1-sulfonamide
CID 43213421
N-[2-(propylamino)ethyl]azepane-1-sulfonamide
CID 62665322
N-(6-aminohexyl)piperidine-1-sulfonamide
CID 114008123
N-(3-methoxypropyl)pyrrolidine-1-sulfonamide
CID 110705733
N-[3-(ethylsulfonylamino)propyl]-2-methylpiperidine-1-sulfonamide
CID 49459657
N-(3-cyanopropyl)azepane-1-sulfonamide
CID 62665686
N-[2-(methylamino)ethyl]pyrrolidine-1-sulfonamide
CID 62657611
N-(2-aminoethyl)piperidine-1-sulfonamide;hydrochloride
CID 119959959
N-(methylaminomethyl)piperidine-1-sulfonamide
CID 117126231

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide?
The IUPAC name of N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide (CID 49459638) is N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide?
The canonical SMILES for N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide is CCS(=O)(=O)NCCCNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide?
The InChIKey is UIQLSJJYCYJCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O4S2/c1-2-19(15,16)12-8-7-9-13-20(17,18)14-10-5-3-4-6-11-14/h12-13H,2-11H2,1H3.
What are the key properties of N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide?
N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide has a molecular weight of 327.47 g/mol, XLogP of 0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfonylamino)propyl]azepane-1-sulfonamide is sourced from PubChem (CID 49459638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).