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WHCDKOWBIKJPQO-UHFFFAOYSA-N

C23H12F3N5O3S2 — CID 71717493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIInChI=1S/C23H12F3N5O3S2/c24-23(25,26)17-4-6-21(19(10-17)15-3-1-2-14(8-15)11-27)34-20-7-5-18(9-16(20)12-28)36(32,33)31-22-29-13-30-35-22/h1-10,13H,(H,29,30,31)
InChIKeyWHCDKOWBIKJPQO-UHFFFAOYSA-N
MW527.51 g/mol
LogP5.56
Rot. Bonds6

About WHCDKOWBIKJPQO-UHFFFAOYSA-N

WHCDKOWBIKJPQO-UHFFFAOYSA-N (PubChem CID 71717493) has the molecular formula C23H12F3N5O3S2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameWHCDKOWBIKJPQO-UHFFFAOYSA-N
PubChem CID71717493
Molecular FormulaC23H12F3N5O3S2
Molecular Weight527.51 g/mol
Exact Mass527.03
IUPAC Name3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIInChI=1S/C23H12F3N5O3S2/c24-23(25,26)17-4-6-21(19(10-17)15-3-1-2-14(8-15)11-27)34-20-7-5-18(9-16(20)12-28)36(32,33)31-22-29-13-30-35-22/h1-10,13H,(H,29,30,31)
InChIKeyWHCDKOWBIKJPQO-UHFFFAOYSA-N
XLogP5.56
TPSA128.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of WHCDKOWBIKJPQO-UHFFFAOYSA-N?
The IUPAC name of WHCDKOWBIKJPQO-UHFFFAOYSA-N (CID 71717493) is 3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for WHCDKOWBIKJPQO-UHFFFAOYSA-N?
The canonical SMILES for WHCDKOWBIKJPQO-UHFFFAOYSA-N is N#Cc1cccc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1.
What is the InChIKey of WHCDKOWBIKJPQO-UHFFFAOYSA-N?
The InChIKey is WHCDKOWBIKJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F3N5O3S2/c24-23(25,26)17-4-6-21(19(10-17)15-3-1-2-14(8-15)11-27)34-20-7-5-18(9-16(20)12-28)36(32,33)31-22-29-13-30-35-22/h1-10,13H,(H,29,30,31).
What are the key properties of WHCDKOWBIKJPQO-UHFFFAOYSA-N?
WHCDKOWBIKJPQO-UHFFFAOYSA-N has a molecular weight of 527.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for WHCDKOWBIKJPQO-UHFFFAOYSA-N is sourced from PubChem (CID 71717493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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