4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide

C19H13F5N4O2S2 — CID 23285415

IUPAC4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc2nc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)sc2c1
InChIInChI=1S/C19H13F5N4O2S2/c1-10-2-7-13-15(8-10)31-17(26-13)14-9-16(18(20,21)19(22,23)24)27-28(14)11-3-5-12(6-4-11)32(25,29)30/h2-9H,1H3,(H2,25,29,30)
InChIKeyRRYZPJRDWJLTLL-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.76
Rot. Bonds4

About 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 23285415) has the molecular formula C19H13F5N4O2S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID23285415
Molecular FormulaC19H13F5N4O2S2
Molecular Weight488.46 g/mol
Exact Mass488.04
IUPAC Name4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc2nc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)sc2c1
InChIInChI=1S/C19H13F5N4O2S2/c1-10-2-7-13-15(8-10)31-17(26-13)14-9-16(18(20,21)19(22,23)24)27-28(14)11-3-5-12(6-4-11)32(25,29)30/h2-9H,1H3,(H2,25,29,30)
InChIKeyRRYZPJRDWJLTLL-UHFFFAOYSA-N
XLogP4.76
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide (CID 23285415) is 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc2nc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)sc2c1.
What is the InChIKey of 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is RRYZPJRDWJLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N4O2S2/c1-10-2-7-13-15(8-10)31-17(26-13)14-9-16(18(20,21)19(22,23)24)27-28(14)11-3-5-12(6-4-11)32(25,29)30/h2-9H,1H3,(H2,25,29,30).
What are the key properties of 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 488.46 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-methyl-1,3-benzothiazol-2-yl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 23285415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).