N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide

C11H11ClFNO5S — CID 47422468

IUPACN-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1F)C1COCCO1
InChIInChI=1S/C11H11ClFNO5S/c12-7-1-2-10(8(13)5-7)20(16,17)14-11(15)9-6-18-3-4-19-9/h1-2,5,9H,3-4,6H2,(H,14,15)
InChIKeySNQITPICCBXMKZ-UHFFFAOYSA-N
MW323.73 g/mol
LogP0.70
Rot. Bonds3

About N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide

N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide (PubChem CID 47422468) has the molecular formula C11H11ClFNO5S and a molecular weight of 323.73 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide
PubChem CID47422468
Molecular FormulaC11H11ClFNO5S
Molecular Weight323.73 g/mol
Exact Mass323.00
IUPAC NameN-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1F)C1COCCO1
InChIInChI=1S/C11H11ClFNO5S/c12-7-1-2-10(8(13)5-7)20(16,17)14-11(15)9-6-18-3-4-19-9/h1-2,5,9H,3-4,6H2,(H,14,15)
InChIKeySNQITPICCBXMKZ-UHFFFAOYSA-N
XLogP0.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide (CID 47422468) is N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide is O=C(NS(=O)(=O)c1ccc(Cl)cc1F)C1COCCO1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide?
The InChIKey is SNQITPICCBXMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO5S/c12-7-1-2-10(8(13)5-7)20(16,17)14-11(15)9-6-18-3-4-19-9/h1-2,5,9H,3-4,6H2,(H,14,15).
What are the key properties of N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide?
N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide has a molecular weight of 323.73 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 47422468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).