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

C11H13ClFNO4S2 — CID 47157393

IUPAC3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESO=S1(=O)CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H13ClFNO4S2/c12-10-5-9(1-2-11(10)13)20(17,18)14-6-8-3-4-19(15,16)7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeySHSKAJZWFMBCMH-UHFFFAOYSA-N
MW341.81 g/mol
LogP1.19
Rot. Bonds4

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

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 47157393) has the molecular formula C11H13ClFNO4S2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID47157393
Molecular FormulaC11H13ClFNO4S2
Molecular Weight341.81 g/mol
Exact Mass341.00
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESO=S1(=O)CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H13ClFNO4S2/c12-10-5-9(1-2-11(10)13)20(17,18)14-6-8-3-4-19(15,16)7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeySHSKAJZWFMBCMH-UHFFFAOYSA-N
XLogP1.19
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide (CID 47157393) is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide is O=S1(=O)CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is SHSKAJZWFMBCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S2/c12-10-5-9(1-2-11(10)13)20(17,18)14-6-8-3-4-19(15,16)7-8/h1-2,5,8,14H,3-4,6-7H2.
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 341.81 g/mol, XLogP of 1.19, 4 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-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 47157393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).