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

C22H20ClF4N3O2S — CID 23451329

IUPAC4-[2-[4-chloro-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)c1Cl
InChIInChI=1S/C22H20ClF4N3O2S/c1-29(2)14-9-12(10-15(18(14)23)30(3)4)17-16(19(24)21(26)22(27)20(17)25)11-5-7-13(8-6-11)33(28,31)32/h5-10H,1-4H3,(H2,28,31,32)
InChIKeyGZHNCXKSDBFKGK-UHFFFAOYSA-N
MW501.93 g/mol
LogP5.01
Rot. Bonds5

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

4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide (PubChem CID 23451329) has the molecular formula C22H20ClF4N3O2S and a molecular weight of 501.93 g/mol. Its IUPAC name is 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
PubChem CID23451329
Molecular FormulaC22H20ClF4N3O2S
Molecular Weight501.93 g/mol
Exact Mass501.09
IUPAC Name4-[2-[4-chloro-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)c1Cl
InChIInChI=1S/C22H20ClF4N3O2S/c1-29(2)14-9-12(10-15(18(14)23)30(3)4)17-16(19(24)21(26)22(27)20(17)25)11-5-7-13(8-6-11)33(28,31)32/h5-10H,1-4H3,(H2,28,31,32)
InChIKeyGZHNCXKSDBFKGK-UHFFFAOYSA-N
XLogP5.01
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 55.01
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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Related Compounds

4-[2-[3-Chloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 9932045
4-[2-[3-Chloro-4-(dimethylamino)phenyl]-3,4-difluorophenyl]benzenesulfonamide
CID 44394178
N-[2-chloro-5-(4-ethylpiperazin-1-yl)-3-(2-methylphenyl)phenyl]-4-fluorobenzenesulfonamide
CID 21708171
4-[2-[3-(Dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
CID 23450993
4-[2-[3,5-Bis(dimethylamino)-4-fluorophenyl]phenyl]benzenesulfonamide
CID 23451025
4-[2-[3,5-Bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 23451057
4-[2-[3,5-Bis(dimethylamino)-4-methylphenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 23451067
4-[2-[3,5-Bis(dimethylamino)-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451073
4-[2-[3,5-Bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
CID 23451088
4-[2-[3,5-Dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 23451092
4-[2-[3-(Dimethylamino)-4-fluorophenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide
CID 23451097
4-[2,3,4,5-Tetrafluoro-6-[3,4,5-tris(dimethylamino)phenyl]phenyl]benzenesulfonamide
CID 23451111

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide (CID 23451329) is 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-chloro-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)c1Cl.
What is the InChIKey of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
The InChIKey is GZHNCXKSDBFKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O2S/c1-29(2)14-9-12(10-15(18(14)23)30(3)4)17-16(19(24)21(26)22(27)20(17)25)11-5-7-13(8-6-11)33(28,31)32/h5-10H,1-4H3,(H2,28,31,32).
What are the key properties of 4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide?
4-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide has a molecular weight of 501.93 g/mol, XLogP of 5.01, 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]-3,4,5,6-tetrafluorophenyl]benzenesulfonamide is sourced from PubChem (CID 23451329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).