N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide

C13H9ClFNO4S — CID 2468692

IUPACN-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1F
InChIInChI=1S/C13H9ClFNO4S/c14-8-1-4-13(10(15)5-8)21(17,18)16-9-2-3-11-12(6-9)20-7-19-11/h1-6,16H,7H2
InChIKeyLLSCZXRGJQEGIV-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.01
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide (PubChem CID 2468692) has the molecular formula C13H9ClFNO4S and a molecular weight of 329.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide
PubChem CID2468692
Molecular FormulaC13H9ClFNO4S
Molecular Weight329.74 g/mol
Exact Mass328.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1F
InChIInChI=1S/C13H9ClFNO4S/c14-8-1-4-13(10(15)5-8)21(17,18)16-9-2-3-11-12(6-9)20-7-19-11/h1-6,16H,7H2
InChIKeyLLSCZXRGJQEGIV-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide (CID 2468692) is N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide?
The InChIKey is LLSCZXRGJQEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO4S/c14-8-1-4-13(10(15)5-8)21(17,18)16-9-2-3-11-12(6-9)20-7-19-11/h1-6,16H,7H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide has a molecular weight of 329.74 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 2468692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).