4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide

C21H17ClF3NO2S — CID 56981587

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF3NO2S/c1-13-11-16(23)5-9-19(13)14(2)26(21-12-17(24)6-10-20(21)25)29(27,28)18-7-3-15(22)4-8-18/h3-12,14H,1-2H3
InChIKeyGMHUVFUOKBSAEK-UHFFFAOYSA-N
MW439.89 g/mol
LogP6.02
Rot. Bonds5

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide (PubChem CID 56981587) has the molecular formula C21H17ClF3NO2S and a molecular weight of 439.89 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
PubChem CID56981587
Molecular FormulaC21H17ClF3NO2S
Molecular Weight439.89 g/mol
Exact Mass439.06
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF3NO2S/c1-13-11-16(23)5-9-19(13)14(2)26(21-12-17(24)6-10-20(21)25)29(27,28)18-7-3-15(22)4-8-18/h3-12,14H,1-2H3
InChIKeyGMHUVFUOKBSAEK-UHFFFAOYSA-N
XLogP6.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide (CID 56981587) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide is Cc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide?
The InChIKey is GMHUVFUOKBSAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO2S/c1-13-11-16(23)5-9-19(13)14(2)26(21-12-17(24)6-10-20(21)25)29(27,28)18-7-3-15(22)4-8-18/h3-12,14H,1-2H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide has a molecular weight of 439.89 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 56981587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).