4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H24FN5O4S2 — CID 24872008

IUPAC4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cccc(F)c21
InChIInChI=1S/C25H24FN5O4S2/c1-25(2,31-12-10-17-4-3-5-20(26)22(17)31)23(33)29-13-14-30(21(32)16-29)18-6-8-19(9-7-18)37(34,35)28-24-27-11-15-36-24/h3-12,15H,13-14,16H2,1-2H3,(H,27,28)
InChIKeyJHZMXFIWJMCWQR-UHFFFAOYSA-N
MW541.63 g/mol
LogP3.65
Rot. Bonds6

About 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24872008) has the molecular formula C25H24FN5O4S2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24872008
Molecular FormulaC25H24FN5O4S2
Molecular Weight541.63 g/mol
Exact Mass541.13
IUPAC Name4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cccc(F)c21
InChIInChI=1S/C25H24FN5O4S2/c1-25(2,31-12-10-17-4-3-5-20(26)22(17)31)23(33)29-13-14-30(21(32)16-29)18-6-8-19(9-7-18)37(34,35)28-24-27-11-15-36-24/h3-12,15H,13-14,16H2,1-2H3,(H,27,28)
InChIKeyJHZMXFIWJMCWQR-UHFFFAOYSA-N
XLogP3.65
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24872008) is 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cccc(F)c21.
What is the InChIKey of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JHZMXFIWJMCWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S2/c1-25(2,31-12-10-17-4-3-5-20(26)22(17)31)23(33)29-13-14-30(21(32)16-29)18-6-8-19(9-7-18)37(34,35)28-24-27-11-15-36-24/h3-12,15H,13-14,16H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 541.63 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24872008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).