N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C19H12F3NO4S — CID 23217219

IUPACN-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1cc(F)c(F)c(F)c1)OCO2)c1ccccc1
InChIInChI=1S/C19H12F3NO4S/c20-14-6-11(7-15(21)19(14)22)13-8-17-18(27-10-26-17)9-16(13)23-28(24,25)12-4-2-1-3-5-12/h1-9,23H,10H2
InChIKeyQOTWMBVNJYNIRE-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.30
Rot. Bonds4

About N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217219) has the molecular formula C19H12F3NO4S and a molecular weight of 407.37 g/mol. Its IUPAC name is N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217219
Molecular FormulaC19H12F3NO4S
Molecular Weight407.37 g/mol
Exact Mass407.04
IUPAC NameN-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1cc(F)c(F)c(F)c1)OCO2)c1ccccc1
InChIInChI=1S/C19H12F3NO4S/c20-14-6-11(7-15(21)19(14)22)13-8-17-18(27-10-26-17)9-16(13)23-28(24,25)12-4-2-1-3-5-12/h1-9,23H,10H2
InChIKeyQOTWMBVNJYNIRE-UHFFFAOYSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217219) is N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc2c(cc1-c1cc(F)c(F)c(F)c1)OCO2)c1ccccc1.
What is the InChIKey of N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is QOTWMBVNJYNIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO4S/c20-14-6-11(7-15(21)19(14)22)13-8-17-18(27-10-26-17)9-16(13)23-28(24,25)12-4-2-1-3-5-12/h1-9,23H,10H2.
What are the key properties of N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 407.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).