4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C28H19F3N6O3S2 — CID 100951629

IUPAC4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CN)c1
InChIInChI=1S/C28H19F3N6O3S2/c29-28(30,31)21-3-1-2-17(10-21)18-4-6-26(24(13-18)19-8-9-34-22(11-19)15-33)40-25-7-5-23(12-20(25)14-32)42(38,39)37-27-35-16-36-41-27/h1-13,16H,15,33H2,(H,35,36,37)
InChIKeyWFFJQEDUERJHMW-UHFFFAOYSA-N
MW608.63 g/mol
LogP6.21
Rot. Bonds8

About 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 100951629) has the molecular formula C28H19F3N6O3S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID100951629
Molecular FormulaC28H19F3N6O3S2
Molecular Weight608.63 g/mol
Exact Mass608.09
IUPAC Name4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CN)c1
InChIInChI=1S/C28H19F3N6O3S2/c29-28(30,31)21-3-1-2-17(10-21)18-4-6-26(24(13-18)19-8-9-34-22(11-19)15-33)40-25-7-5-23(12-20(25)14-32)42(38,39)37-27-35-16-36-41-27/h1-13,16H,15,33H2,(H,35,36,37)
InChIKeyWFFJQEDUERJHMW-UHFFFAOYSA-N
XLogP6.21
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 100951629) is 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CN)c1.
What is the InChIKey of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is WFFJQEDUERJHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O3S2/c29-28(30,31)21-3-1-2-17(10-21)18-4-6-26(24(13-18)19-8-9-34-22(11-19)15-33)40-25-7-5-23(12-20(25)14-32)42(38,39)37-27-35-16-36-41-27/h1-13,16H,15,33H2,(H,35,36,37).
What are the key properties of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 608.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 100951629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).