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

C19H13F2NO4S — CID 23217338

IUPACN-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1ccc(F)c(F)c1)OCO2)c1ccccc1
InChIInChI=1S/C19H13F2NO4S/c20-15-7-6-12(8-16(15)21)14-9-18-19(26-11-25-18)10-17(14)22-27(23,24)13-4-2-1-3-5-13/h1-10,22H,11H2
InChIKeyLTOYURDNKILHOT-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.16
Rot. Bonds4

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

N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217338) has the molecular formula C19H13F2NO4S and a molecular weight of 389.38 g/mol. Its IUPAC name is N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217338
Molecular FormulaC19H13F2NO4S
Molecular Weight389.38 g/mol
Exact Mass389.05
IUPAC NameN-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1ccc(F)c(F)c1)OCO2)c1ccccc1
InChIInChI=1S/C19H13F2NO4S/c20-15-7-6-12(8-16(15)21)14-9-18-19(26-11-25-18)10-17(14)22-27(23,24)13-4-2-1-3-5-13/h1-10,22H,11H2
InChIKeyLTOYURDNKILHOT-UHFFFAOYSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217338) is N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc2c(cc1-c1ccc(F)c(F)c1)OCO2)c1ccccc1.
What is the InChIKey of N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is LTOYURDNKILHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO4S/c20-15-7-6-12(8-16(15)21)14-9-18-19(26-11-25-18)10-17(14)22-27(23,24)13-4-2-1-3-5-13/h1-10,22H,11H2.
What are the key properties of N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 389.38 g/mol, XLogP of 4.16, 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-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).