3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide

C22H13F4N5O3S — CID 71720610

IUPAC3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIInChI=1S/C22H13F4N5O3S/c23-16-2-6-21(28-12-16)31-35(32,33)17-3-5-19(13(7-17)9-27)34-20-4-1-15(22(24,25)26)8-18(20)14-10-29-30-11-14/h1-8,10-12H,(H,28,31)(H,29,30)
InChIKeyAWUQQVNBPVETEJ-UHFFFAOYSA-N
MW503.44 g/mol
LogP5.09
Rot. Bonds6

About 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide

3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 71720610) has the molecular formula C22H13F4N5O3S and a molecular weight of 503.44 g/mol. Its IUPAC name is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID71720610
Molecular FormulaC22H13F4N5O3S
Molecular Weight503.44 g/mol
Exact Mass503.07
IUPAC Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIInChI=1S/C22H13F4N5O3S/c23-16-2-6-21(28-12-16)31-35(32,33)17-3-5-19(13(7-17)9-27)34-20-4-1-15(22(24,25)26)8-18(20)14-10-29-30-11-14/h1-8,10-12H,(H,28,31)(H,29,30)
InChIKeyAWUQQVNBPVETEJ-UHFFFAOYSA-N
XLogP5.09
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 71720610) is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1.
What is the InChIKey of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is AWUQQVNBPVETEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N5O3S/c23-16-2-6-21(28-12-16)31-35(32,33)17-3-5-19(13(7-17)9-27)34-20-4-1-15(22(24,25)26)8-18(20)14-10-29-30-11-14/h1-8,10-12H,(H,28,31)(H,29,30).
What are the key properties of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 503.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 71720610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).