4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide

C22H22ClF2N3O2S — CID 23451133

IUPAC4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCN(C)c1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc(N(C)C)c1Cl
InChIInChI=1S/C22H22ClF2N3O2S/c1-27(2)20-9-14(10-21(22(20)23)28(3)4)17-12-19(25)18(24)11-16(17)13-5-7-15(8-6-13)31(26,29)30/h5-12H,1-4H3,(H2,26,29,30)
InChIKeyOMEOEDFXCLTKLE-UHFFFAOYSA-N
MW465.95 g/mol
LogP4.73
Rot. Bonds5

About 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide

4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide (PubChem CID 23451133) has the molecular formula C22H22ClF2N3O2S and a molecular weight of 465.95 g/mol. Its IUPAC name is 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
PubChem CID23451133
Molecular FormulaC22H22ClF2N3O2S
Molecular Weight465.95 g/mol
Exact Mass465.11
IUPAC Name4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCN(C)c1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc(N(C)C)c1Cl
InChIInChI=1S/C22H22ClF2N3O2S/c1-27(2)20-9-14(10-21(22(20)23)28(3)4)17-12-19(25)18(24)11-16(17)13-5-7-15(8-6-13)31(26,29)30/h5-12H,1-4H3,(H2,26,29,30)
InChIKeyOMEOEDFXCLTKLE-UHFFFAOYSA-N
XLogP4.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide (CID 23451133) is 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide is CN(C)c1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc(N(C)C)c1Cl.
What is the InChIKey of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The InChIKey is OMEOEDFXCLTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O2S/c1-27(2)20-9-14(10-21(22(20)23)28(3)4)17-12-19(25)18(24)11-16(17)13-5-7-15(8-6-13)31(26,29)30/h5-12H,1-4H3,(H2,26,29,30).
What are the key properties of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide has a molecular weight of 465.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 23451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).