4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H21F2N5O4S2 — CID 24872250

IUPAC4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cc(F)c(F)cc21
InChIInChI=1S/C24H21F2N5O4S2/c1-15(30-8-6-16-12-19(25)20(26)13-21(16)30)23(33)29-9-10-31(22(32)14-29)17-2-4-18(5-3-17)37(34,35)28-24-27-7-11-36-24/h2-8,11-13,15H,9-10,14H2,1H3,(H,27,28)
InChIKeyIQBKHMDCBNXRRD-UHFFFAOYSA-N
MW545.59 g/mol
LogP3.61
Rot. Bonds6

About 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24872250) has the molecular formula C24H21F2N5O4S2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24872250
Molecular FormulaC24H21F2N5O4S2
Molecular Weight545.59 g/mol
Exact Mass545.10
IUPAC Name4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cc(F)c(F)cc21
InChIInChI=1S/C24H21F2N5O4S2/c1-15(30-8-6-16-12-19(25)20(26)13-21(16)30)23(33)29-9-10-31(22(32)14-29)17-2-4-18(5-3-17)37(34,35)28-24-27-7-11-36-24/h2-8,11-13,15H,9-10,14H2,1H3,(H,27,28)
InChIKeyIQBKHMDCBNXRRD-UHFFFAOYSA-N
XLogP3.61
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24872250) is 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cc(F)c(F)cc21.
What is the InChIKey of 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is IQBKHMDCBNXRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4S2/c1-15(30-8-6-16-12-19(25)20(26)13-21(16)30)23(33)29-9-10-31(22(32)14-29)17-2-4-18(5-3-17)37(34,35)28-24-27-7-11-36-24/h2-8,11-13,15H,9-10,14H2,1H3,(H,27,28).
What are the key properties of 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 545.59 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24872250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).