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

C20H16Cl2F2N2O2S — CID 23451092

IUPAC4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCN(C)c1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H16Cl2F2N2O2S/c1-26(2)20-16(21)7-12(8-17(20)22)15-10-19(24)18(23)9-14(15)11-3-5-13(6-4-11)29(25,27)28/h3-10H,1-2H3,(H2,25,27,28)
InChIKeyFLZGTYSDBVVOFM-UHFFFAOYSA-N
MW457.33 g/mol
LogP5.32
Rot. Bonds4

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

4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide (PubChem CID 23451092) has the molecular formula C20H16Cl2F2N2O2S and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
PubChem CID23451092
Molecular FormulaC20H16Cl2F2N2O2S
Molecular Weight457.33 g/mol
Exact Mass456.03
IUPAC Name4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCN(C)c1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H16Cl2F2N2O2S/c1-26(2)20-16(21)7-12(8-17(20)22)15-10-19(24)18(23)9-14(15)11-3-5-13(6-4-11)29(25,27)28/h3-10H,1-2H3,(H2,25,27,28)
InChIKeyFLZGTYSDBVVOFM-UHFFFAOYSA-N
XLogP5.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide (CID 23451092) is 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide is CN(C)c1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The InChIKey is FLZGTYSDBVVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N2O2S/c1-26(2)20-16(21)7-12(8-17(20)22)15-10-19(24)18(23)9-14(15)11-3-5-13(6-4-11)29(25,27)28/h3-10H,1-2H3,(H2,25,27,28).
What are the key properties of 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide has a molecular weight of 457.33 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 23451092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).