4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H19ClFN5O3S2 — CID 71716831

IUPAC4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C21H19ClFN5O3S2/c1-21(2,3)28-17(8-9-25-28)15-10-13(23)4-6-18(15)31-19-7-5-14(11-16(19)22)33(29,30)27-20-24-12-26-32-20/h4-12H,1-3H3,(H,24,26,27)
InChIKeyMVALOTQPMHWVFP-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.54
Rot. Bonds6

About 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716831) has the molecular formula C21H19ClFN5O3S2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716831
Molecular FormulaC21H19ClFN5O3S2
Molecular Weight508.00 g/mol
Exact Mass507.06
IUPAC Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C21H19ClFN5O3S2/c1-21(2,3)28-17(8-9-25-28)15-10-13(23)4-6-18(15)31-19-7-5-14(11-16(19)22)33(29,30)27-20-24-12-26-32-20/h4-12H,1-3H3,(H,24,26,27)
InChIKeyMVALOTQPMHWVFP-UHFFFAOYSA-N
XLogP5.54
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716831) is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl.
What is the InChIKey of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is MVALOTQPMHWVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3S2/c1-21(2,3)28-17(8-9-25-28)15-10-13(23)4-6-18(15)31-19-7-5-14(11-16(19)22)33(29,30)27-20-24-12-26-32-20/h4-12H,1-3H3,(H,24,26,27).
What are the key properties of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 508.00 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).