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

C20H16F4N2O2S — CID 23450993

IUPAC4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
SMILESCN(C)c1cccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C20H16F4N2O2S/c1-26(2)13-5-3-4-12(10-13)16-15(17(21)19(23)20(24)18(16)22)11-6-8-14(9-7-11)29(25,27)28/h3-10H,1-2H3,(H2,25,27,28)
InChIKeyMNXKAPAICKQFMS-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.29
Rot. Bonds4

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

4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide (PubChem CID 23450993) has the molecular formula C20H16F4N2O2S and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
PubChem CID23450993
Molecular FormulaC20H16F4N2O2S
Molecular Weight424.42 g/mol
Exact Mass424.09
IUPAC Name4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
SMILESCN(C)c1cccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C20H16F4N2O2S/c1-26(2)13-5-3-4-12(10-13)16-15(17(21)19(23)20(24)18(16)22)11-6-8-14(9-7-11)29(25,27)28/h3-10H,1-2H3,(H2,25,27,28)
InChIKeyMNXKAPAICKQFMS-UHFFFAOYSA-N
XLogP4.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide (CID 23450993) is 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide is CN(C)c1cccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The InChIKey is MNXKAPAICKQFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2S/c1-26(2)13-5-3-4-12(10-13)16-15(17(21)19(23)20(24)18(16)22)11-6-8-14(9-7-11)29(25,27)28/h3-10H,1-2H3,(H2,25,27,28).
What are the key properties of 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide has a molecular weight of 424.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide is sourced from PubChem (CID 23450993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).