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

C18H11ClF4N6O3S2 — CID 46841788

IUPAC4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIInChI=1S/C18H11ClF4N6O3S2/c19-11-4-15(34(30,31)29-17-28-26-7-33-17)12(20)5-14(11)32-13-2-1-8(18(21,22)23)3-9(13)10-6-25-27-16(10)24/h1-7H,(H,28,29)(H3,24,25,27)
InChIKeyLRAAZMNBUIISTO-UHFFFAOYSA-N
MW534.90 g/mol
LogP4.91
Rot. Bonds6

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

4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 46841788) has the molecular formula C18H11ClF4N6O3S2 and a molecular weight of 534.90 g/mol. Its IUPAC name is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID46841788
Molecular FormulaC18H11ClF4N6O3S2
Molecular Weight534.90 g/mol
Exact Mass534.00
IUPAC Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIInChI=1S/C18H11ClF4N6O3S2/c19-11-4-15(34(30,31)29-17-28-26-7-33-17)12(20)5-14(11)32-13-2-1-8(18(21,22)23)3-9(13)10-6-25-27-16(10)24/h1-7H,(H,28,29)(H3,24,25,27)
InChIKeyLRAAZMNBUIISTO-UHFFFAOYSA-N
XLogP4.91
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.90
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 46841788) is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is Nc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl.
What is the InChIKey of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is LRAAZMNBUIISTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N6O3S2/c19-11-4-15(34(30,31)29-17-28-26-7-33-17)12(20)5-14(11)32-13-2-1-8(18(21,22)23)3-9(13)10-6-25-27-16(10)24/h1-7H,(H,28,29)(H3,24,25,27).
What are the key properties of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 534.90 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 46841788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).