N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide

C13H10ClNO4S — CID 676050

IUPACN-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO4S/c14-9-1-4-11(5-2-9)20(16,17)15-10-3-6-12-13(7-10)19-8-18-12/h1-7,15H,8H2
InChIKeyHHMTYHVJYUBXBA-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.87
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide (PubChem CID 676050) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide
PubChem CID676050
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO4S/c14-9-1-4-11(5-2-9)20(16,17)15-10-3-6-12-13(7-10)19-8-18-12/h1-7,15H,8H2
InChIKeyHHMTYHVJYUBXBA-UHFFFAOYSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.87
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-chlorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide (CID 676050) is N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide?
The InChIKey is HHMTYHVJYUBXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-9-1-4-11(5-2-9)20(16,17)15-10-3-6-12-13(7-10)19-8-18-12/h1-7,15H,8H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-chlorobenzenesulfonamide has a molecular weight of 311.75 g/mol, XLogP of 2.87, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 676050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).