4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H20FN5O4S2 — CID 58215262

IUPAC4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(Cn1ccc2cc(F)ccc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1
InChIInChI=1S/C23H20FN5O4S2/c24-17-1-6-20-16(13-17)7-9-27(20)14-21(30)28-10-11-29(22(31)15-28)18-2-4-19(5-3-18)35(32,33)26-23-25-8-12-34-23/h1-9,12-13H,10-11,14-15H2,(H,25,26)
InChIKeyYCHPPAOZPPIHQU-UHFFFAOYSA-N
MW513.58 g/mol
LogP2.91
Rot. Bonds6

About 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58215262) has the molecular formula C23H20FN5O4S2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID58215262
Molecular FormulaC23H20FN5O4S2
Molecular Weight513.58 g/mol
Exact Mass513.09
IUPAC Name4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(Cn1ccc2cc(F)ccc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1
InChIInChI=1S/C23H20FN5O4S2/c24-17-1-6-20-16(13-17)7-9-27(20)14-21(30)28-10-11-29(22(31)15-28)18-2-4-19(5-3-18)35(32,33)26-23-25-8-12-34-23/h1-9,12-13H,10-11,14-15H2,(H,25,26)
InChIKeyYCHPPAOZPPIHQU-UHFFFAOYSA-N
XLogP2.91
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58215262) is 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(Cn1ccc2cc(F)ccc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.
What is the InChIKey of 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YCHPPAOZPPIHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4S2/c24-17-1-6-20-16(13-17)7-9-27(20)14-21(30)28-10-11-29(22(31)15-28)18-2-4-19(5-3-18)35(32,33)26-23-25-8-12-34-23/h1-9,12-13H,10-11,14-15H2,(H,25,26).
What are the key properties of 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58215262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).