4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C19H12ClF4N5O3S2 — CID 46841789

IUPAC4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C19H12ClF4N5O3S2/c20-12-4-16(34(30,31)29-17-7-33-8-26-17)13(21)5-15(12)32-14-2-1-9(19(22,23)24)3-10(14)11-6-27-28-18(11)25/h1-8,29H,(H3,25,27,28)
InChIKeyQCDLGAPJZJODRJ-UHFFFAOYSA-N
MW533.92 g/mol
LogP5.52
Rot. Bonds6

About 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 46841789) has the molecular formula C19H12ClF4N5O3S2 and a molecular weight of 533.92 g/mol. Its IUPAC name is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID46841789
Molecular FormulaC19H12ClF4N5O3S2
Molecular Weight533.92 g/mol
Exact Mass533.00
IUPAC Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C19H12ClF4N5O3S2/c20-12-4-16(34(30,31)29-17-7-33-8-26-17)13(21)5-15(12)32-14-2-1-9(19(22,23)24)3-10(14)11-6-27-28-18(11)25/h1-8,29H,(H3,25,27,28)
InChIKeyQCDLGAPJZJODRJ-UHFFFAOYSA-N
XLogP5.52
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.92
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pf-05089771
CID 46840946
N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluoro-4-[4-fluoro-2-(1H-pyrazol-4-yl)phenoxy]benzenesulfonamide
CID 71719268
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841079
4-[2-(3-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-1,3,4-thiadiazol-2-ylbenzenesulfonamide
CID 46841788
4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716192
3-fluoro-4-[4-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716210
5-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716249
5-chloro-4-[2-cyano-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716802
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716823
5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716826
4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 71716839
2,5-difluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71717455

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 46841789) is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is Nc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is QCDLGAPJZJODRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N5O3S2/c20-12-4-16(34(30,31)29-17-7-33-8-26-17)13(21)5-15(12)32-14-2-1-9(19(22,23)24)3-10(14)11-6-27-28-18(11)25/h1-8,29H,(H3,25,27,28).
What are the key properties of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 533.92 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46841789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).