4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H18ClFN4O3S2 — CID 71718044

IUPAC4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2Cc2ccccc2)c(F)c1
InChIInChI=1S/C25H18ClFN4O3S2/c26-18-6-8-23(20(14-18)22-10-11-29-31(22)16-17-4-2-1-3-5-17)34-24-9-7-19(15-21(24)27)36(32,33)30-25-28-12-13-35-25/h1-15H,16H2,(H,28,30)
InChIKeyXPQKIPUNOBZUGD-UHFFFAOYSA-N
MW541.03 g/mol
LogP6.44
Rot. Bonds8

About 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718044) has the molecular formula C25H18ClFN4O3S2 and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718044
Molecular FormulaC25H18ClFN4O3S2
Molecular Weight541.03 g/mol
Exact Mass540.05
IUPAC Name4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2Cc2ccccc2)c(F)c1
InChIInChI=1S/C25H18ClFN4O3S2/c26-18-6-8-23(20(14-18)22-10-11-29-31(22)16-17-4-2-1-3-5-17)34-24-9-7-19(15-21(24)27)36(32,33)30-25-28-12-13-35-25/h1-15H,16H2,(H,28,30)
InChIKeyXPQKIPUNOBZUGD-UHFFFAOYSA-N
XLogP6.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718044) is 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2Cc2ccccc2)c(F)c1.
What is the InChIKey of 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XPQKIPUNOBZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3S2/c26-18-6-8-23(20(14-18)22-10-11-29-31(22)16-17-4-2-1-3-5-17)34-24-9-7-19(15-21(24)27)36(32,33)30-25-28-12-13-35-25/h1-15H,16H2,(H,28,30).
What are the key properties of 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 541.03 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).