3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide

C8H14ClNO4S2 — CID 79588969

IUPAC3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO4S2/c1-7(4-9)5-16(13,14)10-8-2-3-15(11,12)6-8/h2-3,7-8,10H,4-6H2,1H3
InChIKeyDEQXBZZYWNFEGG-UHFFFAOYSA-N
MW287.79 g/mol
LogP0.09
Rot. Bonds5

About 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide

3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide (PubChem CID 79588969) has the molecular formula C8H14ClNO4S2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide
PubChem CID79588969
Molecular FormulaC8H14ClNO4S2
Molecular Weight287.79 g/mol
Exact Mass287.01
IUPAC Name3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO4S2/c1-7(4-9)5-16(13,14)10-8-2-3-15(11,12)6-8/h2-3,7-8,10H,4-6H2,1H3
InChIKeyDEQXBZZYWNFEGG-UHFFFAOYSA-N
XLogP0.09
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide (CID 79588969) is 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide?
The InChIKey is DEQXBZZYWNFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO4S2/c1-7(4-9)5-16(13,14)10-8-2-3-15(11,12)6-8/h2-3,7-8,10H,4-6H2,1H3.
What are the key properties of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide has a molecular weight of 287.79 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79588969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).