4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide

C22H19ClF4N2O3S — CID 19844936

IUPAC4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccccn1)N(CCc1ccccc1OC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C22H19ClF4N2O3S/c1-15(19-7-4-5-12-28-19)29(33(30,31)21-10-9-17(23)14-18(21)24)13-11-16-6-2-3-8-20(16)32-22(25,26)27/h2-10,12,14-15H,11,13H2,1H3
InChIKeySBGLVDDRRKZAER-UHFFFAOYSA-N
MW502.92 g/mol
LogP5.77
Rot. Bonds8

About 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide

4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide (PubChem CID 19844936) has the molecular formula C22H19ClF4N2O3S and a molecular weight of 502.92 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
PubChem CID19844936
Molecular FormulaC22H19ClF4N2O3S
Molecular Weight502.92 g/mol
Exact Mass502.07
IUPAC Name4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccccn1)N(CCc1ccccc1OC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C22H19ClF4N2O3S/c1-15(19-7-4-5-12-28-19)29(33(30,31)21-10-9-17(23)14-18(21)24)13-11-16-6-2-3-8-20(16)32-22(25,26)27/h2-10,12,14-15H,11,13H2,1H3
InChIKeySBGLVDDRRKZAER-UHFFFAOYSA-N
XLogP5.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide (CID 19844936) is 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide is CC(c1ccccn1)N(CCc1ccccc1OC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The InChIKey is SBGLVDDRRKZAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N2O3S/c1-15(19-7-4-5-12-28-19)29(33(30,31)21-10-9-17(23)14-18(21)24)13-11-16-6-2-3-8-20(16)32-22(25,26)27/h2-10,12,14-15H,11,13H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide has a molecular weight of 502.92 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-(1-pyridin-2-ylethyl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 19844936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).