4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide

C22H21F4N3O2S — CID 23451088

IUPAC4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
SMILESCN(C)c1cc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)cc(N(C)C)c1
InChIInChI=1S/C22H21F4N3O2S/c1-28(2)14-9-13(10-15(11-14)29(3)4)18-17(19(23)21(25)22(26)20(18)24)12-5-7-16(8-6-12)32(27,30)31/h5-11H,1-4H3,(H2,27,30,31)
InChIKeyFQHPVZDBBDAHDY-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.36
Rot. Bonds5

About 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide

4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide (PubChem CID 23451088) has the molecular formula C22H21F4N3O2S and a molecular weight of 467.49 g/mol. Its IUPAC name is 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
PubChem CID23451088
Molecular FormulaC22H21F4N3O2S
Molecular Weight467.49 g/mol
Exact Mass467.13
IUPAC Name4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
SMILESCN(C)c1cc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)cc(N(C)C)c1
InChIInChI=1S/C22H21F4N3O2S/c1-28(2)14-9-13(10-15(11-14)29(3)4)18-17(19(23)21(25)22(26)20(18)24)12-5-7-16(8-6-12)32(27,30)31/h5-11H,1-4H3,(H2,27,30,31)
InChIKeyFQHPVZDBBDAHDY-UHFFFAOYSA-N
XLogP4.36
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide (CID 23451088) is 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide is CN(C)c1cc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)cc(N(C)C)c1.
What is the InChIKey of 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The InChIKey is FQHPVZDBBDAHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2S/c1-28(2)14-9-13(10-15(11-14)29(3)4)18-17(19(23)21(25)22(26)20(18)24)12-5-7-16(8-6-12)32(27,30)31/h5-11H,1-4H3,(H2,27,30,31).
What are the key properties of 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide has a molecular weight of 467.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide is sourced from PubChem (CID 23451088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).