N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide

C10H11ClFNO4S2 — CID 6978528

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C10H11ClFNO4S2/c11-9-5-18(14,15)6-10(9)13-19(16,17)8-3-1-7(12)2-4-8/h1-4,9-10,13H,5-6H2/t9-,10+/m1/s1
InChIKeyZETDGWIGXBKOLX-ZJUUUORDSA-N
MW327.79 g/mol
LogP0.51
Rot. Bonds3

About N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 6978528) has the molecular formula C10H11ClFNO4S2 and a molecular weight of 327.79 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID6978528
Molecular FormulaC10H11ClFNO4S2
Molecular Weight327.79 g/mol
Exact Mass326.98
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C10H11ClFNO4S2/c11-9-5-18(14,15)6-10(9)13-19(16,17)8-3-1-7(12)2-4-8/h1-4,9-10,13H,5-6H2/t9-,10+/m1/s1
InChIKeyZETDGWIGXBKOLX-ZJUUUORDSA-N
XLogP0.51
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 50.51
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-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
CID 51558961
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 129393220
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328222
4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 2975212
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
CID 129393228
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129393214
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
CID 43853153
4-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzenesulfonamide
CID 40650403
N-(2,3-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 64907614
4-fluoro-N-(4-methylpyrrolidin-3-yl)benzenesulfonamide
CID 104826095
4-fluoro-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 801295
N-(4-chloro-1,1-dioxothiolan-3-yl)propane-2-sulfonamide
CID 115339009

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide (CID 6978528) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide is O=S1(=O)C[C@@H](Cl)[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is ZETDGWIGXBKOLX-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H11ClFNO4S2/c11-9-5-18(14,15)6-10(9)13-19(16,17)8-3-1-7(12)2-4-8/h1-4,9-10,13H,5-6H2/t9-,10+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 327.79 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 6978528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).