3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C21H17ClF3NO3S — CID 127053237

IUPAC3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(O)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClF3NO3S/c1-14-11-18(27)9-10-20(14)15-5-7-17(8-6-15)26(13-21(23,24)25)30(28,29)19-4-2-3-16(22)12-19/h2-12,27H,13H2,1H3
InChIKeyUGPBFNNIZFEJKE-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.78
Rot. Bonds5

About 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 127053237) has the molecular formula C21H17ClF3NO3S and a molecular weight of 455.89 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID127053237
Molecular FormulaC21H17ClF3NO3S
Molecular Weight455.89 g/mol
Exact Mass455.06
IUPAC Name3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(O)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClF3NO3S/c1-14-11-18(27)9-10-20(14)15-5-7-17(8-6-15)26(13-21(23,24)25)30(28,29)19-4-2-3-16(22)12-19/h2-12,27H,13H2,1H3
InChIKeyUGPBFNNIZFEJKE-UHFFFAOYSA-N
XLogP5.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 127053237) is 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(O)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is UGPBFNNIZFEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3S/c1-14-11-18(27)9-10-20(14)15-5-7-17(8-6-15)26(13-21(23,24)25)30(28,29)19-4-2-3-16(22)12-19/h2-12,27H,13H2,1H3.
What are the key properties of 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 455.89 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-hydroxy-2-methylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 127053237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).