N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide

C10H19ClN2O4S2 — CID 113290294

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide
SMILESO=S1(=O)CC(Cl)C(NS(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C10H19ClN2O4S2/c11-9-7-18(14,15)8-10(9)12-19(16,17)13-5-3-1-2-4-6-13/h9-10,12H,1-8H2
InChIKeyHAEJPOWZYOABPG-UHFFFAOYSA-N
MW330.86 g/mol
LogP0.10
Rot. Bonds3

About N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide

N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide (PubChem CID 113290294) has the molecular formula C10H19ClN2O4S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide
PubChem CID113290294
Molecular FormulaC10H19ClN2O4S2
Molecular Weight330.86 g/mol
Exact Mass330.05
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide
SMILESO=S1(=O)CC(Cl)C(NS(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C10H19ClN2O4S2/c11-9-7-18(14,15)8-10(9)12-19(16,17)13-5-3-1-2-4-6-13/h9-10,12H,1-8H2
InChIKeyHAEJPOWZYOABPG-UHFFFAOYSA-N
XLogP0.10
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-sulfonamide
CID 113290309
N-(4-chloro-1,1-dioxothiolan-3-yl)propane-2-sulfonamide
CID 115339009
N-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
CID 98775179
N-cycloheptylpiperidine-1-sulfonamide
CID 110705910
N-(3-aminocyclobutyl)piperidine-1-sulfonamide
CID 43597759
N-cyclopropylpyrrolidine-1-sulfonamide
CID 60723889
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
N-(2-ethylcyclohexyl)azepane-1-sulfonamide
CID 47030327
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide
CID 70769862
N-[2-(aminomethyl)cyclohexyl]piperidine-1-sulfonamide;hydrochloride
CID 119986003
N-[4-(methylamino)cyclohexyl]piperidine-1-sulfonamide
CID 43653532
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide
CID 115339060

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide (CID 113290294) is N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide is O=S1(=O)CC(Cl)C(NS(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide?
The InChIKey is HAEJPOWZYOABPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O4S2/c11-9-7-18(14,15)8-10(9)12-19(16,17)13-5-3-1-2-4-6-13/h9-10,12H,1-8H2.
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide has a molecular weight of 330.86 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide is sourced from PubChem (CID 113290294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).