4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

C23H24FN3O4S — CID 23451351

IUPAC4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCN(C)c1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc(N(C)C)c1F
InChIInChI=1S/C23H24FN3O4S/c1-26(2)19-9-15(10-20(23(19)24)27(3)4)18-12-22-21(30-13-31-22)11-17(18)14-5-7-16(8-6-14)32(25,28)29/h5-12H,13H2,1-4H3,(H2,25,28,29)
InChIKeyGCRAIACFFUXDJT-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.67
Rot. Bonds5

About 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451351) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451351
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCN(C)c1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc(N(C)C)c1F
InChIInChI=1S/C23H24FN3O4S/c1-26(2)19-9-15(10-20(23(19)24)27(3)4)18-12-22-21(30-13-31-22)11-17(18)14-5-7-16(8-6-14)32(25,28)29/h5-12H,13H2,1-4H3,(H2,25,28,29)
InChIKeyGCRAIACFFUXDJT-UHFFFAOYSA-N
XLogP3.67
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451351) is 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is CN(C)c1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc(N(C)C)c1F.
What is the InChIKey of 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is GCRAIACFFUXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-26(2)19-9-15(10-20(23(19)24)27(3)4)18-12-22-21(30-13-31-22)11-17(18)14-5-7-16(8-6-14)32(25,28)29/h5-12H,13H2,1-4H3,(H2,25,28,29).
What are the key properties of 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 457.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).