N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide

C9H18ClNO5S2 — CID 115339060

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C9H18ClNO5S2/c1-7(2)16-3-4-18(14,15)11-9-6-17(12,13)5-8(9)10/h7-9,11H,3-6H2,1-2H3
InChIKeyFVYXMFSWUYSWKP-UHFFFAOYSA-N
MW319.83 g/mol
LogP-0.26
Rot. Bonds6

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide (PubChem CID 115339060) has the molecular formula C9H18ClNO5S2 and a molecular weight of 319.83 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide
PubChem CID115339060
Molecular FormulaC9H18ClNO5S2
Molecular Weight319.83 g/mol
Exact Mass319.03
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C9H18ClNO5S2/c1-7(2)16-3-4-18(14,15)11-9-6-17(12,13)5-8(9)10/h7-9,11H,3-6H2,1-2H3
InChIKeyFVYXMFSWUYSWKP-UHFFFAOYSA-N
XLogP-0.26
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)butane-1-sulfonamide
CID 115339043
N-(4-chloro-1,1-dioxothiolan-3-yl)propane-2-sulfonamide
CID 115339009
N-(3-chloro-2,2-dimethylcyclobutyl)-2-propan-2-yloxyethanesulfonamide
CID 114632251
N-[(2-chlorocyclopentyl)methyl]-2-propan-2-yloxyethanesulfonamide
CID 79600521
N-(3-amino-2,2-dimethylcyclobutyl)-2-propan-2-yloxyethanesulfonamide
CID 114632602
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-2-propan-2-yloxyethanesulfonamide
CID 129002936
N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 83178902
methyl 4-(2-propan-2-yloxyethylsulfonylamino)cyclohexane-1-carboxylate
CID 115674517
N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yloxyethanesulfonamide
CID 104981847
N-[(2R)-1-hydroxybutan-2-yl]-2-propan-2-yloxyethanesulfonamide
CID 103918606
N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide
CID 113290294
N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-sulfonamide
CID 113290309

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide (CID 115339060) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide?
The InChIKey is FVYXMFSWUYSWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO5S2/c1-7(2)16-3-4-18(14,15)11-9-6-17(12,13)5-8(9)10/h7-9,11H,3-6H2,1-2H3.
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide has a molecular weight of 319.83 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 115339060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).