4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H20F4N2O3S — CID 145434147

IUPAC4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnccc1-c1cccc(C(C)(C)NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C22H20F4N2O3S/c1-21(2,15-6-4-5-14(11-15)17-9-10-27-13-19(17)31-3)28-32(29,30)20-8-7-16(23)12-18(20)22(24,25)26/h4-13,28H,1-3H3
InChIKeyKWCGMMCURUTUAK-UHFFFAOYSA-N
MW468.47 g/mol
LogP5.13
Rot. Bonds6

About 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 145434147) has the molecular formula C22H20F4N2O3S and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID145434147
Molecular FormulaC22H20F4N2O3S
Molecular Weight468.47 g/mol
Exact Mass468.11
IUPAC Name4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnccc1-c1cccc(C(C)(C)NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C22H20F4N2O3S/c1-21(2,15-6-4-5-14(11-15)17-9-10-27-13-19(17)31-3)28-32(29,30)20-8-7-16(23)12-18(20)22(24,25)26/h4-13,28H,1-3H3
InChIKeyKWCGMMCURUTUAK-UHFFFAOYSA-N
XLogP5.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 145434147) is 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is COc1cnccc1-c1cccc(C(C)(C)NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KWCGMMCURUTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O3S/c1-21(2,15-6-4-5-14(11-15)17-9-10-27-13-19(17)31-3)28-32(29,30)20-8-7-16(23)12-18(20)22(24,25)26/h4-13,28H,1-3H3.
What are the key properties of 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 468.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-(3-methoxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 145434147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).