3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H15F2N5O3S2 — CID 71716819

IUPAC3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nc(C(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIInChI=1S/C21H15F2N5O3S2/c1-28-18(11-17(26-28)20(22)23)13-2-4-15(5-3-13)31-19-7-6-16(10-14(19)12-24)33(29,30)27-21-25-8-9-32-21/h2-11,20H,1H3,(H,25,27)
InChIKeyLPZBPVKYZSAUGI-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.95
Rot. Bonds7

About 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716819) has the molecular formula C21H15F2N5O3S2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716819
Molecular FormulaC21H15F2N5O3S2
Molecular Weight487.51 g/mol
Exact Mass487.06
IUPAC Name3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nc(C(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIInChI=1S/C21H15F2N5O3S2/c1-28-18(11-17(26-28)20(22)23)13-2-4-15(5-3-13)31-19-7-6-16(10-14(19)12-24)33(29,30)27-21-25-8-9-32-21/h2-11,20H,1H3,(H,25,27)
InChIKeyLPZBPVKYZSAUGI-UHFFFAOYSA-N
XLogP4.95
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716819) is 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1nc(C(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LPZBPVKYZSAUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3S2/c1-28-18(11-17(26-28)20(22)23)13-2-4-15(5-3-13)31-19-7-6-16(10-14(19)12-24)33(29,30)27-21-25-8-9-32-21/h2-11,20H,1H3,(H,25,27).
What are the key properties of 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 487.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).